3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile

C44H24N4S — CID 153462829

IUPAC3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)ccc1-c1ccc2c(c1)c1ccc3sc4ccccc4c3c1n2-c1ccccc1
InChIInChI=1S/C44H24N4S/c1-46-29-17-21-39-36(25-29)32-11-5-7-13-37(32)48(39)40-23-27(26-45)15-18-31(40)28-16-20-38-35(24-28)33-19-22-42-43(34-12-6-8-14-41(34)49-42)44(33)47(38)30-9-3-2-4-10-30/h2-25H
InChIKeyLKCUOLQMSRVLET-UHFFFAOYSA-N
MW640.77 g/mol
LogP12.34
Rot. Bonds3

About 3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile

3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile (PubChem CID 153462829) has the molecular formula C44H24N4S and a molecular weight of 640.77 g/mol. Its IUPAC name is 3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile
PubChem CID153462829
Molecular FormulaC44H24N4S
Molecular Weight640.77 g/mol
Exact Mass640.17
IUPAC Name3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)ccc1-c1ccc2c(c1)c1ccc3sc4ccccc4c3c1n2-c1ccccc1
InChIInChI=1S/C44H24N4S/c1-46-29-17-21-39-36(25-29)32-11-5-7-13-37(32)48(39)40-23-27(26-45)15-18-31(40)28-16-20-38-35(24-28)33-19-22-42-43(34-12-6-8-14-41(34)49-42)44(33)47(38)30-9-3-2-4-10-30/h2-25H
InChIKeyLKCUOLQMSRVLET-UHFFFAOYSA-N
XLogP12.34
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-carbazol-9-yl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)benzonitrile
CID 126577608
9-[2-[2-(18-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822859
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
2-[3-cyano-5-(9-phenylcarbazol-3-yl)phenyl]-5-(9-phenylcarbazol-3-yl)benzonitrile;6-[8-(6-isocyano-9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]-9-phenylcarbazole-3-carbonitrile;6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole-3-carbonitrile;3-(9-phenylcarbazol-3-yl)-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzonitrile
CID 158175031
9-[3-[3-(9-isocyano-5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822760
3-carbazol-9-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 126577540
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604099
4-[2-(2-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile
CID 140760365
9-[3-(9-isocyano-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]carbazole-3-carbonitrile;9-[3-(9-isocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3-carbonitrile;9-[3-(3-isocyano-7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]carbazole-3-carbonitrile;9-[3-(9-isocyano-5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]carbazole-3-carbonitrile
CID 159822931
4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile
CID 161094187
9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946

Frequently Asked Questions

What is the IUPAC name of 3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile?
The IUPAC name of 3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile (CID 153462829) is 3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile?
The canonical SMILES for 3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)ccc1-c1ccc2c(c1)c1ccc3sc4ccccc4c3c1n2-c1ccccc1.
What is the InChIKey of 3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile?
The InChIKey is LKCUOLQMSRVLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4S/c1-46-29-17-21-39-36(25-29)32-11-5-7-13-37(32)48(39)40-23-27(26-45)15-18-31(40)28-16-20-38-35(24-28)33-19-22-42-43(34-12-6-8-14-41(34)49-42)44(33)47(38)30-9-3-2-4-10-30/h2-25H.
What are the key properties of 3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile?
3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile has a molecular weight of 640.77 g/mol, XLogP of 12.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile is sourced from PubChem (CID 153462829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).