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

C42H27NOS — CID 171434645

IUPAC1,2,3,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)c5c4sc4ccccc45)c([2H])c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C42H27NOS/c1-3-12-28(13-4-1)29-22-24-31(25-23-29)43(36-19-11-18-34-33-16-7-9-20-38(33)44-41(34)36)37-27-26-32(30-14-5-2-6-15-30)40-35-17-8-10-21-39(35)45-42(37)40/h1-27H/i7D,9D,11D,16D,18D,19D,20D
InChIKeyKRWOWLUHGAUCEA-RUKYOCSDSA-N
MW600.79 g/mol
LogP12.76
Rot. Bonds5

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

1,2,3,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine (PubChem CID 171434645) has the molecular formula C42H27NOS and a molecular weight of 600.79 g/mol. Its IUPAC name is 1,2,3,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine.

Molecular Properties

Compound Name1,2,3,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
PubChem CID171434645
Molecular FormulaC42H27NOS
Molecular Weight600.79 g/mol
Exact Mass600.23
IUPAC Name1,2,3,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)c5c4sc4ccccc45)c([2H])c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C42H27NOS/c1-3-12-28(13-4-1)29-22-24-31(25-23-29)43(36-19-11-18-34-33-16-7-9-20-38(33)44-41(34)36)37-27-26-32(30-14-5-2-6-15-30)40-35-17-8-10-21-39(35)45-42(37)40/h1-27H/i7D,9D,11D,16D,18D,19D,20D
InChIKeyKRWOWLUHGAUCEA-RUKYOCSDSA-N
XLogP12.76
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-phenyldibenzothiophen-4-yl)-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 171435266
1-phenyl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 168804602
N-(4-dibenzofuran-4-ylphenyl)-N-(3,5-diphenylphenyl)-1-phenyldibenzothiophen-4-amine
CID 171434894
1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 171435148
N-(1-phenyldibenzothiophen-4-yl)-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 171435113
N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 171434983
N-(4-dibenzofuran-3-ylphenyl)-N,1-diphenyldibenzothiophen-4-amine
CID 171435391
N-(4-dibenzofuran-1-ylphenyl)-1-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 171435301
N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylnaphthalen-1-yl)dibenzofuran-4-amine
CID 171435226
N-(4-dibenzothiophen-1-ylphenyl)-1-phenyl-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 171434825
N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylnaphthalen-1-yl)dibenzofuran-2-amine
CID 171435150
N-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 167132517

Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine?
The IUPAC name of 1,2,3,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine (CID 171434645) is 1,2,3,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine.
What is the SMILES notation for 1,2,3,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine?
The canonical SMILES for 1,2,3,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine is [2H]c1c([2H])c([2H])c2c(oc3c(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)c5c4sc4ccccc45)c([2H])c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 1,2,3,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine?
The InChIKey is KRWOWLUHGAUCEA-RUKYOCSDSA-N. The full InChI is InChI=1S/C42H27NOS/c1-3-12-28(13-4-1)29-22-24-31(25-23-29)43(36-19-11-18-34-33-16-7-9-20-38(33)44-41(34)36)37-27-26-32(30-14-5-2-6-15-30)40-35-17-8-10-21-39(35)45-42(37)40/h1-27H/i7D,9D,11D,16D,18D,19D,20D.
What are the key properties of 1,2,3,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine?
1,2,3,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine has a molecular weight of 600.79 g/mol, XLogP of 12.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine is sourced from PubChem (CID 171434645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).