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

C40H27NO — CID 170941966

IUPAC4-(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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccccc3)c3ccc(-c4cc([2H])c5c(c4)c([2H])c([2H])c4oc6c([2H])c([2H])c([2H])c([2H])c6c45)cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C40H27NO/c1-3-9-28(10-4-1)29-15-21-34(22-16-29)41(33-11-5-2-6-12-33)35-23-17-30(18-24-35)31-19-25-36-32(27-31)20-26-39-40(36)37-13-7-8-14-38(37)42-39/h1-27H/i1D,3D,4D,7D,8D,9D,10D,13D,14D,20D,25D,26D
InChIKeyGDWWRSOQAIAYDU-SZXCCCAKSA-N
MW549.74 g/mol
LogP11.54
Rot. Bonds5

About 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

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 (PubChem CID 170941966) has the molecular formula C40H27NO and a molecular weight of 549.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID170941966
Molecular FormulaC40H27NO
Molecular Weight549.74 g/mol
Exact Mass549.28
IUPAC Name4-(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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccccc3)c3ccc(-c4cc([2H])c5c(c4)c([2H])c([2H])c4oc6c([2H])c([2H])c([2H])c([2H])c6c45)cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C40H27NO/c1-3-9-28(10-4-1)29-15-21-34(22-16-29)41(33-11-5-2-6-12-33)35-23-17-30(18-24-35)31-19-25-36-32(27-31)20-26-39-40(36)37-13-7-8-14-38(37)42-39/h1-27H/i1D,3D,4D,7D,8D,9D,10D,13D,14D,20D,25D,26D
InChIKeyGDWWRSOQAIAYDU-SZXCCCAKSA-N
XLogP11.54
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 170941936
N-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-(1,5,6,11-tetradeuterionaphtho[2,1-b][1]benzofuran-2-yl)naphthalen-2-amine
CID 170941942
3,5-dideuterio-4-[3,4,5,6,8,10-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,1-b][1]benzofuran-9-yl]-N,N-bis(4-phenylphenyl)aniline
CID 177130822
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
7-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-N,N-diphenyldibenzofuran-3-amine
CID 177287427
N-[4-[5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]-N,4-diphenylaniline
CID 167402855
N-[4-[4-(1,5,6,8,9,10,11-heptadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]phenyl]-N-[4-(2,4,6-trideuteriophenyl)phenyl]dibenzofuran-1-amine
CID 170941628
N,4-diphenyl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]aniline;4-phenyl-N,N-bis(4-phenylphenyl)aniline;4-phenyl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(8-phenyldibenzofuran-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 158000824
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-phenylaniline
CID 140891985
N-[4-(4-naphtho[2,1-b][1]benzofuran-3-ylphenyl)phenyl]-N,4-diphenylaniline
CID 170127431
N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine
CID 166032595
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine
CID 168804855

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccccc3)c3ccc(-c4cc([2H])c5c(c4)c([2H])c([2H])c4oc6c([2H])c([2H])c([2H])c([2H])c6c45)cc3)cc2)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is GDWWRSOQAIAYDU-SZXCCCAKSA-N. The full InChI is InChI=1S/C40H27NO/c1-3-9-28(10-4-1)29-15-21-34(22-16-29)41(33-11-5-2-6-12-33)35-23-17-30(18-24-35)31-19-25-36-32(27-31)20-26-39-40(36)37-13-7-8-14-38(37)42-39/h1-27H/i1D,3D,4D,7D,8D,9D,10D,13D,14D,20D,25D,26D.
What are the key properties of 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?
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 has a molecular weight of 549.74 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170941966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).