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

C48H31NOS — CID 171435612

IUPACN-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzofuran-4-amine
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5c(-c6ccccc6)ccc6c5oc5ccccc56)cc4)c([2H])c32)c1[2H]
InChIInChI=1S/C48H31NOS/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)41-16-8-10-18-45(41)51-46)47-39(35-13-5-2-6-14-35)28-29-42-40-15-7-9-17-44(40)50-48(42)47/h1-31H/i8D,10D,16D,18D,23D,30D,31D
InChIKeyHPXNWFRZPGRWQO-HSSKDXBVSA-N
MW676.89 g/mol
LogP14.42
Rot. Bonds6

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

N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzofuran-4-amine (PubChem CID 171435612) has the molecular formula C48H31NOS and a molecular weight of 676.89 g/mol. Its IUPAC name is N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzofuran-4-amine
PubChem CID171435612
Molecular FormulaC48H31NOS
Molecular Weight676.89 g/mol
Exact Mass676.26
IUPAC NameN-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzofuran-4-amine
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5c(-c6ccccc6)ccc6c5oc5ccccc56)cc4)c([2H])c32)c1[2H]
InChIInChI=1S/C48H31NOS/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)41-16-8-10-18-45(41)51-46)47-39(35-13-5-2-6-14-35)28-29-42-40-15-7-9-17-44(40)50-48(42)47/h1-31H/i8D,10D,16D,18D,23D,30D,31D
InChIKeyHPXNWFRZPGRWQO-HSSKDXBVSA-N
XLogP14.42
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.89
LogP ≤ 514.42
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)dibenzothiophen-4-amine
CID 171435094
N-(4-dibenzothiophen-2-ylphenyl)-3-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 171435294
N-dibenzothiophen-3-yl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-3-phenyldibenzofuran-4-amine
CID 171435439
N-(4-dibenzothiophen-2-ylphenyl)-3-phenyl-N-(6-phenylnaphthalen-2-yl)dibenzofuran-4-amine
CID 171435290
6-phenyl-N,N-bis(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine
CID 170535880
3-phenyl-N-(8-phenyldibenzofuran-2-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 171435530
3-phenyl-N-[4-(6-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 171434586
N-(4-dibenzothiophen-3-ylphenyl)-3-phenyl-N-(2-phenylphenyl)dibenzofuran-4-amine
CID 171434720
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-3-phenyldibenzofuran-4-amine
CID 171435096
N-(4-dibenzofuran-3-ylphenyl)-N-(3,5-diphenylphenyl)-3-phenyldibenzofuran-4-amine
CID 171435107
N-(4-dibenzofuran-3-ylphenyl)-3-phenyl-N-(6-phenylnaphthalen-2-yl)dibenzofuran-4-amine
CID 171435306
N-dibenzothiophen-4-yl-3-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 171435470

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)dibenzofuran-4-amine?
The IUPAC name of N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzofuran-4-amine (CID 171435612) is N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzofuran-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)dibenzofuran-4-amine?
The canonical SMILES for N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzofuran-4-amine is [2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5c(-c6ccccc6)ccc6c5oc5ccccc56)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)dibenzofuran-4-amine?
The InChIKey is HPXNWFRZPGRWQO-HSSKDXBVSA-N. The full InChI is InChI=1S/C48H31NOS/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)41-16-8-10-18-45(41)51-46)47-39(35-13-5-2-6-14-35)28-29-42-40-15-7-9-17-44(40)50-48(42)47/h1-31H/i8D,10D,16D,18D,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)dibenzofuran-4-amine?
N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzofuran-4-amine has a molecular weight of 676.89 g/mol, XLogP of 14.42, 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)dibenzofuran-4-amine is sourced from PubChem (CID 171435612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).