16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C269H171N11 — CID 164997605

IUPAC16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILES[2H]c1c([2H])c(-n2c3ccccc3c3cc4c(cc32)Cc2ccc3ccccc3c2-4)c([2H])c([2H])c1-c1cccc2ccccc12.[2H]c1c([2H])c(-n2c3ccccc3c3cc4c(cc32)[nH]c2ccc3ccccc3c24)c([2H])c([2H])c1-c1c([2H])c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c12.[2H]c1c([2H])c(-n2c3ccccc3c3cc4c(cc32)[nH]c2ccc3ccccc3c24)c([2H])c([2H])c1-c1cccc2c([2H])c([2H])c([2H])c([2H])c12.[2H]c1cc(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)ccc1-n1c2ccccc2c2cc3c(cc21)Cc1ccc2ccccc2c1-3.[2H]c1cc(-c2cccc3ccccc23)ccc1-n1c2ccccc2c2cc3c(cc21)[nH]c1ccc2ccccc2c13.[2H]c1cc(-n2c3ccccc3c3cc4c(cc32)[nH]c2ccc3ccccc3c24)cc([2H])c1-c1cccc2ccccc12.c1ccc2c(-c3ccc(-n4c5ccccc5c5cc6c(cc54)Cc4ccc5ccccc5c4-6)cc3)cccc2c1
InChIInChI=1S/3C39H25N.4C38H24N2/c3*1-3-11-31-25(8-1)10-7-14-32(31)27-18-20-30(21-19-27)40-37-15-6-5-13-34(37)36-24-35-29(23-38(36)40)22-28-17-16-26-9-2-4-12-33(26)39(28)35;4*1-3-11-28-24(8-1)10-7-14-29(28)26-16-19-27(20-17-26)40-36-15-6-5-13-31(36)32-22-33-35(23-37(32)40)39-34-21-18-25-9-2-4-12-30(25)38(33)34/h3*1-21,23-24H,22H2;4*1-23,39H/i1D,3D,7D,8D,10D,11D,14D,20D;18D,19D,20D,21D;;1D,3D,7D,8D,10D,11D,14D,16D,17D,19D,20D;1D,3D,8D,11D,16D,17D,19D,20D;16D,17D;19D
InChIKeyHTSCGYPDAVQKHV-HGZUCOHWSA-N
MW3591.61 g/mol
LogP72.55
Rot. Bonds14

About 16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 164997605) has the molecular formula C269H171N11 and a molecular weight of 3591.61 g/mol. Its IUPAC name is 16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

Compound Name16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
PubChem CID164997605
Molecular FormulaC269H171N11
Molecular Weight3591.61 g/mol
Exact Mass3588.59
IUPAC Name16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILES[2H]c1c([2H])c(-n2c3ccccc3c3cc4c(cc32)Cc2ccc3ccccc3c2-4)c([2H])c([2H])c1-c1cccc2ccccc12.[2H]c1c([2H])c(-n2c3ccccc3c3cc4c(cc32)[nH]c2ccc3ccccc3c24)c([2H])c([2H])c1-c1c([2H])c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c12.[2H]c1c([2H])c(-n2c3ccccc3c3cc4c(cc32)[nH]c2ccc3ccccc3c24)c([2H])c([2H])c1-c1cccc2c([2H])c([2H])c([2H])c([2H])c12.[2H]c1cc(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)ccc1-n1c2ccccc2c2cc3c(cc21)Cc1ccc2ccccc2c1-3.[2H]c1cc(-c2cccc3ccccc23)ccc1-n1c2ccccc2c2cc3c(cc21)[nH]c1ccc2ccccc2c13.[2H]c1cc(-n2c3ccccc3c3cc4c(cc32)[nH]c2ccc3ccccc3c24)cc([2H])c1-c1cccc2ccccc12.c1ccc2c(-c3ccc(-n4c5ccccc5c5cc6c(cc54)Cc4ccc5ccccc5c4-6)cc3)cccc2c1
InChIInChI=1S/3C39H25N.4C38H24N2/c3*1-3-11-31-25(8-1)10-7-14-32(31)27-18-20-30(21-19-27)40-37-15-6-5-13-34(37)36-24-35-29(23-38(36)40)22-28-17-16-26-9-2-4-12-33(26)39(28)35;4*1-3-11-28-24(8-1)10-7-14-29(28)26-16-19-27(20-17-26)40-36-15-6-5-13-31(36)32-22-33-35(23-37(32)40)39-34-21-18-25-9-2-4-12-30(25)38(33)34/h3*1-21,23-24H,22H2;4*1-23,39H/i1D,3D,7D,8D,10D,11D,14D,20D;18D,19D,20D,21D;;1D,3D,7D,8D,10D,11D,14D,16D,17D,19D,20D;1D,3D,8D,11D,16D,17D,19D,20D;16D,17D;19D
InChIKeyHTSCGYPDAVQKHV-HGZUCOHWSA-N
XLogP72.55
TPSA97.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms280
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003591.61
LogP ≤ 572.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The IUPAC name of 16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 164997605) is 16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.
What is the SMILES notation for 16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The canonical SMILES for 16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is [2H]c1c([2H])c(-n2c3ccccc3c3cc4c(cc32)Cc2ccc3ccccc3c2-4)c([2H])c([2H])c1-c1cccc2ccccc12.[2H]c1c([2H])c(-n2c3ccccc3c3cc4c(cc32)[nH]c2ccc3ccccc3c24)c([2H])c([2H])c1-c1c([2H])c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c12.[2H]c1c([2H])c(-n2c3ccccc3c3cc4c(cc32)[nH]c2ccc3ccccc3c24)c([2H])c([2H])c1-c1cccc2c([2H])c([2H])c([2H])c([2H])c12.[2H]c1cc(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)ccc1-n1c2ccccc2c2cc3c(cc21)Cc1ccc2ccccc2c1-3.[2H]c1cc(-c2cccc3ccccc23)ccc1-n1c2ccccc2c2cc3c(cc21)[nH]c1ccc2ccccc2c13.[2H]c1cc(-n2c3ccccc3c3cc4c(cc32)[nH]c2ccc3ccccc3c24)cc([2H])c1-c1cccc2ccccc12.c1ccc2c(-c3ccc(-n4c5ccccc5c5cc6c(cc54)Cc4ccc5ccccc5c4-6)cc3)cccc2c1.
What is the InChIKey of 16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The InChIKey is HTSCGYPDAVQKHV-HGZUCOHWSA-N. The full InChI is InChI=1S/3C39H25N.4C38H24N2/c3*1-3-11-31-25(8-1)10-7-14-32(31)27-18-20-30(21-19-27)40-37-15-6-5-13-34(37)36-24-35-29(23-38(36)40)22-28-17-16-26-9-2-4-12-33(26)39(28)35;4*1-3-11-28-24(8-1)10-7-14-29(28)26-16-19-27(20-17-26)40-36-15-6-5-13-31(36)32-22-33-35(23-37(32)40)39-34-21-18-25-9-2-4-12-30(25)38(33)34/h3*1-21,23-24H,22H2;4*1-23,39H/i1D,3D,7D,8D,10D,11D,14D,20D;18D,19D,20D,21D;;1D,3D,7D,8D,10D,11D,14D,16D,17D,19D,20D;1D,3D,8D,11D,16D,17D,19D,20D;16D,17D;19D.
What are the key properties of 16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 3591.61 g/mol, XLogP of 72.55, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-deuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-(2-deuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(3,5-dideuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene;16-[2,3,5,6-tetradeuterio-4-(5,6,7,8-tetradeuterionaphthalen-1-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 164997605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).