7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

C72H66N2O — CID 171728851

IUPAC7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccc(C(C)(C)C)cc5)c5c(-c6ccccc6)ccc6c5CCCC6)ccc3cc24)c2c(-c3ccccc3)ccc3c2CCCC3)cc1
InChIInChI=1S/C72H66N2O/c1-71(2,3)55-29-35-57(36-30-55)73(69-61-23-15-13-21-49(61)27-39-63(69)47-17-9-7-10-18-47)59-33-25-51-43-65-66-44-52-26-34-60(42-54(52)46-68(66)75-67(65)45-53(51)41-59)74(58-37-31-56(32-38-58)72(4,5)6)70-62-24-16-14-22-50(62)28-40-64(70)48-19-11-8-12-20-48/h7-12,17-20,25-46H,13-16,21-24H2,1-6H3
InChIKeyFIIDPAAMBASWKX-UHFFFAOYSA-N
MW975.33 g/mol
LogP20.52
Rot. Bonds8

About 7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (PubChem CID 171728851) has the molecular formula C72H66N2O and a molecular weight of 975.33 g/mol. Its IUPAC name is 7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.

Molecular Properties

Compound Name7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
PubChem CID171728851
Molecular FormulaC72H66N2O
Molecular Weight975.33 g/mol
Exact Mass974.52
IUPAC Name7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccc(C(C)(C)C)cc5)c5c(-c6ccccc6)ccc6c5CCCC6)ccc3cc24)c2c(-c3ccccc3)ccc3c2CCCC3)cc1
InChIInChI=1S/C72H66N2O/c1-71(2,3)55-29-35-57(36-30-55)73(69-61-23-15-13-21-49(61)27-39-63(69)47-17-9-7-10-18-47)59-33-25-51-43-65-66-44-52-26-34-60(42-54(52)46-68(66)75-67(65)45-53(51)41-59)74(58-37-31-56(32-38-58)72(4,5)6)70-62-24-16-14-22-50(62)28-40-64(70)48-19-11-8-12-20-48/h7-12,17-20,25-46H,13-16,21-24H2,1-6H3
InChIKeyFIIDPAAMBASWKX-UHFFFAOYSA-N
XLogP20.52
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.33
LogP ≤ 520.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine with MolForge

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Related Compounds

7-N,17-N-bis(2-tert-butyl-6-phenylphenyl)-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753317
17-N-(4-tert-butylphenyl)-17-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-7-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753249
17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-diphenyl-7-N-(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753193
7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753134
9-N,23-N-bis(4-tert-butylphenyl)-9-N,23-N-bis(3-phenylnaphthalen-2-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 171729263
7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753229
7-N,7-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 146497236
7-N,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753310
7-N,17-N-bis(4-tert-butyl-2-phenylphenyl)-7-N,17-N-bis(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753355
17-N-[4-[3-(4-tert-butyl-N-[17-(4-tert-butyl-N-(2-phenylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)-4-phenylphenyl]phenyl]-7-N,17-N-bis(4-tert-butyl-2-phenylphenyl)-7-N-phenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 167079081
13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 171728811
7-N-(4-tert-butylphenyl)-17-N-(2-phenylphenyl)-7-N,17-N-bis[2-(4-propan-2-ylphenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753370

Frequently Asked Questions

What is the IUPAC name of 7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
The IUPAC name of 7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (CID 171728851) is 7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.
What is the SMILES notation for 7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
The canonical SMILES for 7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is CC(C)(C)c1ccc(N(c2ccc3cc4c(cc3c2)oc2cc3cc(N(c5ccc(C(C)(C)C)cc5)c5c(-c6ccccc6)ccc6c5CCCC6)ccc3cc24)c2c(-c3ccccc3)ccc3c2CCCC3)cc1.
What is the InChIKey of 7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
The InChIKey is FIIDPAAMBASWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H66N2O/c1-71(2,3)55-29-35-57(36-30-55)73(69-61-23-15-13-21-49(61)27-39-63(69)47-17-9-7-10-18-47)59-33-25-51-43-65-66-44-52-26-34-60(42-54(52)46-68(66)75-67(65)45-53(51)41-59)74(58-37-31-56(32-38-58)72(4,5)6)70-62-24-16-14-22-50(62)28-40-64(70)48-19-11-8-12-20-48/h7-12,17-20,25-46H,13-16,21-24H2,1-6H3.
What are the key properties of 7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?
7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine has a molecular weight of 975.33 g/mol, XLogP of 20.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-bis(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is sourced from PubChem (CID 171728851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).