9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile

C41H23N5O2S — CID 140727916

IUPAC9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc2c(c1)-c1cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc1CS(=O)(=O)C2
InChIInChI=1S/C41H23N5O2S/c1-43-28-10-15-40-36(18-28)37-19-29(44-2)11-16-41(37)46(40)31-13-9-27-24-49(47,48)23-26-8-12-30(20-33(26)34(27)21-31)45-38-6-4-3-5-32(38)35-17-25(22-42)7-14-39(35)45/h3-21H,23-24H2
InChIKeyMTZSYZLACNOKSI-UHFFFAOYSA-N
MW649.74 g/mol
LogP9.95
Rot. Bonds2

About 9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile

9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile (PubChem CID 140727916) has the molecular formula C41H23N5O2S and a molecular weight of 649.74 g/mol. Its IUPAC name is 9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile
PubChem CID140727916
Molecular FormulaC41H23N5O2S
Molecular Weight649.74 g/mol
Exact Mass649.16
IUPAC Name9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc2c(c1)-c1cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc1CS(=O)(=O)C2
InChIInChI=1S/C41H23N5O2S/c1-43-28-10-15-40-36(18-28)37-19-29(44-2)11-16-41(37)46(40)31-13-9-27-24-49(47,48)23-26-8-12-30(20-33(26)34(27)21-31)45-38-6-4-3-5-32(38)35-17-25(22-42)7-14-39(35)45/h3-21H,23-24H2
InChIKeyMTZSYZLACNOKSI-UHFFFAOYSA-N
XLogP9.95
TPSA76.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.74
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
9-[3-[2-cyano-5-(3-isocyanocarbazol-9-yl)-3-phenylphenyl]phenyl]carbazole-3-carbonitrile
CID 140822491
9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
CID 155605099
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238
9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 162500621
9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 140822958
9-[4-[3,5-bis(4-carbazol-9-yl-2-methylphenyl)phenyl]phenyl]carbazole;9-[4-[3,5-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]phenyl]phenyl]-3,6-dimethylcarbazole;9-[4-[3-(4-carbazol-9-ylphenyl)-5-[4-(3,6-diisocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 159773784

Frequently Asked Questions

What is the IUPAC name of 9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile (CID 140727916) is 9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc2c(c1)-c1cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc1CS(=O)(=O)C2.
What is the InChIKey of 9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile?
The InChIKey is MTZSYZLACNOKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N5O2S/c1-43-28-10-15-40-36(18-28)37-19-29(44-2)11-16-41(37)46(40)31-13-9-27-24-49(47,48)23-26-8-12-30(20-33(26)34(27)21-31)45-38-6-4-3-5-32(38)35-17-25(22-42)7-14-39(35)45/h3-21H,23-24H2.
What are the key properties of 9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile?
9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile has a molecular weight of 649.74 g/mol, XLogP of 9.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 140727916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).