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

C42H27NS2 — CID 171435148

IUPAC1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)c5c4sc4ccccc45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C42H27NS2/c1-3-11-28(12-4-1)29-19-21-31(22-20-29)43(32-23-24-35-34-15-7-9-17-38(34)44-40(35)27-32)37-26-25-33(30-13-5-2-6-14-30)41-36-16-8-10-18-39(36)45-42(37)41/h1-27H/i7D,9D,15D,17D,23D,24D,27D
InChIKeyHXGGGMJUEUILSM-BIMADWDRSA-N
MW616.86 g/mol
LogP13.23
Rot. Bonds5

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

1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 171435148) has the molecular formula C42H27NS2 and a molecular weight of 616.86 g/mol. Its IUPAC name is 1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound Name1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID171435148
Molecular FormulaC42H27NS2
Molecular Weight616.86 g/mol
Exact Mass616.20
IUPAC Name1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)c5c4sc4ccccc45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C42H27NS2/c1-3-11-28(12-4-1)29-19-21-31(22-20-29)43(32-23-24-35-34-15-7-9-17-38(34)44-40(35)27-32)37-26-25-33(30-13-5-2-6-14-30)41-36-16-8-10-18-39(36)45-42(37)41/h1-27H/i7D,9D,15D,17D,23D,24D,27D
InChIKeyHXGGGMJUEUILSM-BIMADWDRSA-N
XLogP13.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.86
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 171434645
N-(4-dibenzothiophen-2-ylphenyl)-1-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 171435369
N-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 171435094
N-dibenzothiophen-2-yl-N,1-diphenyldibenzothiophen-4-amine
CID 171435230
N-(4-dibenzothiophen-1-ylphenyl)-1-phenyl-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 171434825
N-(4-dibenzothiophen-3-ylphenyl)-1-phenyl-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 171434495
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-1-phenyldibenzothiophen-4-amine
CID 171434505
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-(4-naphthalen-2-ylphenyl)-1-phenyl-N-[3-(3-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 175615775
1-phenyl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 168804602

Frequently Asked Questions

What is the IUPAC name of 1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of 1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 171435148) is 1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for 1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for 1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine is [2H]c1c([2H])c([2H])c2c(sc3c([2H])c(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)c5c4sc4ccccc45)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is HXGGGMJUEUILSM-BIMADWDRSA-N. The full InChI is InChI=1S/C42H27NS2/c1-3-11-28(12-4-1)29-19-21-31(22-20-29)43(32-23-24-35-34-15-7-9-17-38(34)44-40(35)27-32)37-26-25-33(30-13-5-2-6-14-30)41-36-16-8-10-18-39(36)45-42(37)41/h1-27H/i7D,9D,15D,17D,23D,24D,27D.
What are the key properties of 1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 616.86 g/mol, XLogP of 13.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,6,7,8,9-heptadeuterio-N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 171435148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).