2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine

C36H23NO2 — CID 177095749

IUPAC2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(N(c4ccc(-c5ccccc5)cc4)c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c45)c32)c1[2H]
InChIInChI=1S/C36H23NO2/c1-2-10-24(11-3-1)25-20-22-26(23-21-25)37(29-14-8-18-33-35(29)27-12-4-6-16-31(27)38-33)30-15-9-19-34-36(30)28-13-5-7-17-32(28)39-34/h1-23H/i4D,5D,6D,7D,8D,9D,12D,13D,14D,15D,16D,17D,18D,19D
InChIKeyWJFCKNNPKFWNFT-WOAJUABWSA-N
MW515.67 g/mol
LogP10.62
Rot. Bonds4

About 2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine

2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine (PubChem CID 177095749) has the molecular formula C36H23NO2 and a molecular weight of 515.67 g/mol. Its IUPAC name is 2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine.

Molecular Properties

Compound Name2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine
PubChem CID177095749
Molecular FormulaC36H23NO2
Molecular Weight515.67 g/mol
Exact Mass515.26
IUPAC Name2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(N(c4ccc(-c5ccccc5)cc4)c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c45)c32)c1[2H]
InChIInChI=1S/C36H23NO2/c1-2-10-24(11-3-1)25-20-22-26(23-21-25)37(29-14-8-18-33-35(29)27-12-4-6-16-31(27)38-33)30-15-9-19-34-36(30)28-13-5-7-17-32(28)39-34/h1-23H/i4D,5D,6D,7D,8D,9D,12D,13D,14D,15D,16D,17D,18D,19D
InChIKeyWJFCKNNPKFWNFT-WOAJUABWSA-N
XLogP10.62
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.67
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine with MolForge

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Related Compounds

2,3,4,6,7,8,9-heptadeuterio-N-(9,9-dimethylfluoren-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 171589084
2,3,4,6,7,8,9-heptadeuterio-N-phenyl-N-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-amine
CID 177095708
4-(1,5,6,8,9,10,11-heptadeuterionaphtho[2,1-b][1]benzofuran-3-yl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenylaniline
CID 170941966
1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171738501
1,2,3,4,5,6,8,9,10-nonadeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171739503
4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline
CID 170541900
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-phenylaniline
CID 140891985
4-(9,9-dimethylfluoren-3-yl)-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-amine
CID 171726928
1,2,3,4,5,6,8,9,10-nonadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737602
1,2,3,4,5,6,8,9,10-nonadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738619
1,2,3,4,5,6,8,9,10-nonadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-(2,3,4,5-tetradeuterio-6-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171739140
1,2,3,4,5,6,8,9,10-nonadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-N-(2,3,4,5-tetradeuterio-6-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171739234

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine?
The IUPAC name of 2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine (CID 177095749) is 2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine.
What is the SMILES notation for 2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine?
The canonical SMILES for 2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(N(c4ccc(-c5ccccc5)cc4)c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c45)c32)c1[2H].
What is the InChIKey of 2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine?
The InChIKey is WJFCKNNPKFWNFT-WOAJUABWSA-N. The full InChI is InChI=1S/C36H23NO2/c1-2-10-24(11-3-1)25-20-22-26(23-21-25)37(29-14-8-18-33-35(29)27-12-4-6-16-31(27)38-33)30-15-9-19-34-36(30)28-13-5-7-17-32(28)39-34/h1-23H/i4D,5D,6D,7D,8D,9D,12D,13D,14D,15D,16D,17D,18D,19D.
What are the key properties of 2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine?
2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine has a molecular weight of 515.67 g/mol, XLogP of 10.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine is sourced from PubChem (CID 177095749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).