9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile

C40H18N6S — CID 140822680

IUPAC9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile
SMILES[C-]#[N+]c1cccc2c1sc1c([N+]#[C-])cc3c4ccccc4n(-c4cccc(-n5c6ccc(C#N)cc6c6cc(C#N)ccc65)c4)c3c12
InChIInChI=1S/C40H18N6S/c1-43-32-11-6-10-28-37-38-31(20-33(44-2)40(37)47-39(28)32)27-9-3-4-12-34(27)46(38)26-8-5-7-25(19-26)45-35-15-13-23(21-41)17-29(35)30-18-24(22-42)14-16-36(30)45/h3-20H
InChIKeyQDUJHIRLVVISCA-UHFFFAOYSA-N
MW614.69 g/mol
LogP11.09
Rot. Bonds2

About 9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile

9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 140822680) has the molecular formula C40H18N6S and a molecular weight of 614.69 g/mol. Its IUPAC name is 9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile
PubChem CID140822680
Molecular FormulaC40H18N6S
Molecular Weight614.69 g/mol
Exact Mass614.13
IUPAC Name9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile
SMILES[C-]#[N+]c1cccc2c1sc1c([N+]#[C-])cc3c4ccccc4n(-c4cccc(-n5c6ccc(C#N)cc6c6cc(C#N)ccc65)c4)c3c12
InChIInChI=1S/C40H18N6S/c1-43-32-11-6-10-28-37-38-31(20-33(44-2)40(37)47-39(28)32)27-9-3-4-12-34(27)46(38)26-8-5-7-25(19-26)45-35-15-13-23(21-41)17-29(35)30-18-24(22-42)14-16-36(30)45/h3-20H
InChIKeyQDUJHIRLVVISCA-UHFFFAOYSA-N
XLogP11.09
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 511.09
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-(11-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile
CID 140823105
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
12-[3-(3-carbazol-9-ylphenyl)phenyl]-4,6-diisocyano-[1]benzothiolo[3,2-a]carbazole
CID 140822996
7-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyano-[1]benzofuro[2,3-b]carbazole-6-carbonitrile
CID 140822839
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604444
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155603959
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604163
9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155604680
9-[3-[3-(9-isocyano-5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822760
8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile
CID 140759896
9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604983

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile (CID 140822680) is 9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile is [C-]#[N+]c1cccc2c1sc1c([N+]#[C-])cc3c4ccccc4n(-c4cccc(-n5c6ccc(C#N)cc6c6cc(C#N)ccc65)c4)c3c12.
What is the InChIKey of 9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile?
The InChIKey is QDUJHIRLVVISCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18N6S/c1-43-32-11-6-10-28-37-38-31(20-33(44-2)40(37)47-39(28)32)27-9-3-4-12-34(27)46(38)26-8-5-7-25(19-26)45-35-15-13-23(21-41)17-29(35)30-18-24(22-42)14-16-36(30)45/h3-20H.
What are the key properties of 9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile?
9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 614.69 g/mol, XLogP of 11.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4,6-diisocyano-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 140822680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).