4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine

C52H35NO — CID 171757458

IUPAC4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)-c2c(ccc4ccccc24)Oc2cc(N(c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])ccc2-3)c([2H])c1[2H]
InChIInChI=1S/C52H35NO/c1-4-12-36(13-5-1)39-20-26-43(27-21-39)53(44-28-22-40(23-29-44)37-14-6-2-7-15-37)45-30-32-48-47-31-24-42(38-16-8-3-9-17-38)34-49(47)52-46-19-11-10-18-41(46)25-33-50(52)54-51(48)35-45/h1-35H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,12D,13D,14D,15D,16D,17D,20D,21D,22D,23D,26D,27D,28D,29D
InChIKeyAJYRGAXVODXEPA-NZUJVASHSA-N
MW713.00 g/mol
LogP14.75
Rot. Bonds6

About 4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine

4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine (PubChem CID 171757458) has the molecular formula C52H35NO and a molecular weight of 713.00 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine
PubChem CID171757458
Molecular FormulaC52H35NO
Molecular Weight713.00 g/mol
Exact Mass712.42
IUPAC Name4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)-c2c(ccc4ccccc24)Oc2cc(N(c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])ccc2-3)c([2H])c1[2H]
InChIInChI=1S/C52H35NO/c1-4-12-36(13-5-1)39-20-26-43(27-21-39)53(44-28-22-40(23-29-44)37-14-6-2-7-15-37)45-30-32-48-47-31-24-42(38-16-8-3-9-17-38)34-49(47)52-46-19-11-10-18-41(46)25-33-50(52)54-51(48)35-45/h1-35H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,12D,13D,14D,15D,16D,17D,20D,21D,22D,23D,26D,27D,28D,29D
InChIKeyAJYRGAXVODXEPA-NZUJVASHSA-N
XLogP14.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.00
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine with MolForge

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Related Compounds

N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]naphthalen-2-amine
CID 172527243
2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 172527497
2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172526934
2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527207
12-(4-benzo[a]anthracen-12-yl-2,3,5,6-tetradeuteriophenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171046149
N-[2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]naphthalen-2-amine
CID 172527119
2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172527971
2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172526866
12-benzo[a]anthracen-12-yl-5-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045901
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527136
2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527554
2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-4-phenyl-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172527288

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine?
The IUPAC name of 4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine (CID 171757458) is 4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine.
What is the SMILES notation for 4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine?
The canonical SMILES for 4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)-c2c(ccc4ccccc24)Oc2cc(N(c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])ccc2-3)c([2H])c1[2H].
What is the InChIKey of 4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine?
The InChIKey is AJYRGAXVODXEPA-NZUJVASHSA-N. The full InChI is InChI=1S/C52H35NO/c1-4-12-36(13-5-1)39-20-26-43(27-21-39)53(44-28-22-40(23-29-44)37-14-6-2-7-15-37)45-30-32-48-47-31-24-42(38-16-8-3-9-17-38)34-49(47)52-46-19-11-10-18-41(46)25-33-50(52)54-51(48)35-45/h1-35H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,12D,13D,14D,15D,16D,17D,20D,21D,22D,23D,26D,27D,28D,29D.
What are the key properties of 4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine?
4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine has a molecular weight of 713.00 g/mol, XLogP of 14.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine is sourced from PubChem (CID 171757458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).