9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole

C45H30N2S — CID 140727920

IUPAC9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)-c1ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc1CSC2
InChIInChI=1S/C45H30N2S/c1-46-38-18-21-45-43(26-38)41-14-8-9-15-44(41)47(45)39-19-16-33-28-48-29-37-22-32(17-20-40(37)42(33)27-39)36-24-34(30-10-4-2-5-11-30)23-35(25-36)31-12-6-3-7-13-31/h2-27H,28-29H2
InChIKeyCCWVOSLFMOJGBD-UHFFFAOYSA-N
MW630.82 g/mol
LogP12.75
Rot. Bonds4

About 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole

9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole (PubChem CID 140727920) has the molecular formula C45H30N2S and a molecular weight of 630.82 g/mol. Its IUPAC name is 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole.

Molecular Properties

Compound Name9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole
PubChem CID140727920
Molecular FormulaC45H30N2S
Molecular Weight630.82 g/mol
Exact Mass630.21
IUPAC Name9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)-c1ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc1CSC2
InChIInChI=1S/C45H30N2S/c1-46-38-18-21-45-43(26-38)41-14-8-9-15-44(41)47(45)39-19-16-33-28-48-29-37-22-32(17-20-40(37)42(33)27-39)36-24-34(30-10-4-2-5-11-30)23-35(25-36)31-12-6-3-7-13-31/h2-27H,28-29H2
InChIKeyCCWVOSLFMOJGBD-UHFFFAOYSA-N
XLogP12.75
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile
CID 121443179
9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole
CID 121441466
9-[10-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile
CID 121443107
4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine
CID 158170779
bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole
CID 160534888
9-[2-(4-carbazol-9-ylphenyl)-6-isocyano-4-phenylphenyl]-3-isocyanocarbazole
CID 140822457
9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-3-isocyanocarbazole;9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-3-isocyanocarbazole;9-(10-dibenzofuran-3-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-3-isocyanocarbazole;9-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-3-isocyanocarbazole
CID 159458201
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240
9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
CID 155604945
9-[3-(2-carbazol-9-ylphenyl)-5-phenylphenyl]-3-isocyanocarbazole
CID 167403954
3-isocyano-9-phenyl-6-[9-[4-(3-phenylphenyl)phenyl]carbazol-3-yl]carbazole;triphenyl-[3-phenyl-5-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]silane
CID 159476950
9-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]carbazole
CID 146335978

Frequently Asked Questions

What is the IUPAC name of 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole?
The IUPAC name of 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole (CID 140727920) is 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole.
What is the SMILES notation for 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole?
The canonical SMILES for 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)-c1ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc1CSC2.
What is the InChIKey of 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole?
The InChIKey is CCWVOSLFMOJGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2S/c1-46-38-18-21-45-43(26-38)41-14-8-9-15-44(41)47(45)39-19-16-33-28-48-29-37-22-32(17-20-40(37)42(33)27-39)36-24-34(30-10-4-2-5-11-30)23-35(25-36)31-12-6-3-7-13-31/h2-27H,28-29H2.
What are the key properties of 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole?
9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole has a molecular weight of 630.82 g/mol, XLogP of 12.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole is sourced from PubChem (CID 140727920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).