N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine

C48H31NS2 — CID 171435094

IUPACN-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5c(-c6ccccc6)ccc6c5sc5ccccc56)cc4)c([2H])c32)c1[2H]
InChIInChI=1S/C48H31NS2/c1-3-11-32(12-4-1)33-19-24-37(25-20-33)49(38-26-21-34(22-27-38)36-23-30-46-43(31-36)41-16-8-9-17-44(41)50-46)47-39(35-13-5-2-6-14-35)28-29-42-40-15-7-10-18-45(40)51-48(42)47/h1-31H/i8D,9D,16D,17D,23D,30D,31D
InChIKeyCIDLFRPUZLFMPG-ISYYFKFTSA-N
MW692.96 g/mol
LogP14.89
Rot. Bonds6

About N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine

N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine (PubChem CID 171435094) has the molecular formula C48H31NS2 and a molecular weight of 692.96 g/mol. Its IUPAC name is N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine
PubChem CID171435094
Molecular FormulaC48H31NS2
Molecular Weight692.96 g/mol
Exact Mass692.23
IUPAC NameN-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5c(-c6ccccc6)ccc6c5sc5ccccc56)cc4)c([2H])c32)c1[2H]
InChIInChI=1S/C48H31NS2/c1-3-11-32(12-4-1)33-19-24-37(25-20-33)49(38-26-21-34(22-27-38)36-23-30-46-43(31-36)41-16-8-9-17-44(41)50-46)47-39(35-13-5-2-6-14-35)28-29-42-40-15-7-10-18-45(40)51-48(42)47/h1-31H/i8D,9D,16D,17D,23D,30D,31D
InChIKeyCIDLFRPUZLFMPG-ISYYFKFTSA-N
XLogP14.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.96
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 171435612
N-(4-dibenzothiophen-1-ylphenyl)-3-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 171435085
N-(4-dibenzothiophen-2-ylphenyl)-3-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 171435440
1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 171435148
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-3-phenyldibenzothiophen-4-amine
CID 171435299
N-(3-phenyldibenzothiophen-4-yl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 171435219
N-dibenzothiophen-1-yl-N,3-diphenyldibenzothiophen-4-amine
CID 171435323
N-(4-dibenzofuran-2-ylphenyl)-N,3-diphenyldibenzothiophen-4-amine
CID 171434947
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
N-dibenzothiophen-4-yl-3-phenyl-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-4-amine
CID 171435177
N-(4-dibenzofuran-3-ylphenyl)-N-naphthalen-2-yl-3-phenyldibenzothiophen-4-amine
CID 171435403
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(3-phenyldibenzothiophen-4-yl)dibenzofuran-3-amine
CID 171435473

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine (CID 171435094) is N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine is [2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5c(-c6ccccc6)ccc6c5sc5ccccc56)cc4)c([2H])c32)c1[2H].
What is the InChIKey of N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine?
The InChIKey is CIDLFRPUZLFMPG-ISYYFKFTSA-N. The full InChI is InChI=1S/C48H31NS2/c1-3-11-32(12-4-1)33-19-24-37(25-20-33)49(38-26-21-34(22-27-38)36-23-30-46-43(31-36)41-16-8-9-17-44(41)50-46)47-39(35-13-5-2-6-14-35)28-29-42-40-15-7-10-18-45(40)51-48(42)47/h1-31H/i8D,9D,16D,17D,23D,30D,31D.
What are the key properties of N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine?
N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine has a molecular weight of 692.96 g/mol, XLogP of 14.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 171435094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).