5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole

C42H25N3S — CID 140922167

IUPAC5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2cccc(-c3ccccc3)n2)cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1
InChIInChI=1S/C42H25N3S/c1-43-37-17-8-5-14-31(37)28-24-29(36-19-11-18-35(44-36)27-12-3-2-4-13-27)26-30(25-28)45-38-20-9-6-16-34(38)41-39(45)23-22-33-32-15-7-10-21-40(32)46-42(33)41/h2-26H
InChIKeyCPAWCFOOKFAYOR-UHFFFAOYSA-N
MW603.75 g/mol
LogP12.10
Rot. Bonds4

About 5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 140922167) has the molecular formula C42H25N3S and a molecular weight of 603.75 g/mol. Its IUPAC name is 5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID140922167
Molecular FormulaC42H25N3S
Molecular Weight603.75 g/mol
Exact Mass603.18
IUPAC Name5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2cccc(-c3ccccc3)n2)cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1
InChIInChI=1S/C42H25N3S/c1-43-37-17-8-5-14-31(37)28-24-29(36-19-11-18-35(44-36)27-12-3-2-4-13-27)26-30(25-28)45-38-20-9-6-16-34(38)41-39(45)23-22-33-32-15-7-10-21-40(32)46-42(33)41/h2-26H
InChIKeyCPAWCFOOKFAYOR-UHFFFAOYSA-N
XLogP12.10
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
CID 140922299
9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole
CID 140922445
5-[3-[2-dibenzothiophen-1-yl-6-(3-phenylphenyl)-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154571
5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154692
3-dibenzothiophen-4-yl-9-[3-[6-(4-phenylphenyl)-2-pyridinyl]phenyl]carbazole
CID 153214639
9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 122465993
3-carbazol-9-yl-9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]carbazole
CID 140922390
5-(2,3-diphenylquinoxalin-6-yl)-[1]benzothiolo[3,2-c]carbazole
CID 138467912
3-dibenzothiophen-4-yl-9-(2,6-diphenyl-4-pyridinyl)carbazole
CID 155793691
9-(3-dibenzothiophen-4-ylphenyl)-14-(4,6-diphenylpyrimidin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140937295
5-[2-dibenzofuran-4-yl-6-(4-phenylphenyl)-4-pyridinyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154029
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 140922167) is 5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is [C-]#[N+]c1ccccc1-c1cc(-c2cccc(-c3ccccc3)n2)cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1.
What is the InChIKey of 5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is CPAWCFOOKFAYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3S/c1-43-37-17-8-5-14-31(37)28-24-29(36-19-11-18-35(44-36)27-12-3-2-4-13-27)26-30(25-28)45-38-20-9-6-16-34(38)41-39(45)23-22-33-32-15-7-10-21-40(32)46-42(33)41/h2-26H.
What are the key properties of 5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 603.75 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 140922167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).