9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile

C38H20N4S — CID 140823105

IUPAC9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc2c1sc1c2ccc2c1c1ccccc1n2-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C38H20N4S/c1-40-31-13-7-12-27-28-17-19-35-36(38(28)43-37(27)31)29-11-3-5-15-33(29)42(35)25-9-6-8-24(21-25)41-32-14-4-2-10-26(32)30-20-23(22-39)16-18-34(30)41/h2-21H
InChIKeyMLCCIEQIRPFVRT-UHFFFAOYSA-N
MW564.67 g/mol
LogP10.67
Rot. Bonds2

About 9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile

9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile (PubChem CID 140823105) has the molecular formula C38H20N4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile
PubChem CID140823105
Molecular FormulaC38H20N4S
Molecular Weight564.67 g/mol
Exact Mass564.14
IUPAC Name9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc2c1sc1c2ccc2c1c1ccccc1n2-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C38H20N4S/c1-40-31-13-7-12-27-28-17-19-35-36(38(28)43-37(27)31)29-11-3-5-15-33(29)42(35)25-9-6-8-24(21-25)41-32-14-4-2-10-26(32)30-20-23(22-39)16-18-34(30)41/h2-21H
InChIKeyMLCCIEQIRPFVRT-UHFFFAOYSA-N
XLogP10.67
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 510.67
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

9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 140822680
9-[3-[3-(7,11-diisocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-14-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822981
9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822804
9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile
CID 167057857
2,3-diisocyano-5-(24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile
CID 166572248
9-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604005
9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604221
9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603678
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
6-phenyl-24-(9-phenylcarbazol-3-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 118391181
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155603959
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604444

Frequently Asked Questions

What is the IUPAC name of 9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile (CID 140823105) is 9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cccc2c1sc1c2ccc2c1c1ccccc1n2-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1.
What is the InChIKey of 9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile?
The InChIKey is MLCCIEQIRPFVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N4S/c1-40-31-13-7-12-27-28-17-19-35-36(38(28)43-37(27)31)29-11-3-5-15-33(29)42(35)25-9-6-8-24(21-25)41-32-14-4-2-10-26(32)30-20-23(22-39)16-18-34(30)41/h2-21H.
What are the key properties of 9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile?
9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile has a molecular weight of 564.67 g/mol, XLogP of 10.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 140823105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).