2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile

C75H42N6OS — CID 156680053

IUPAC2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4ccccc4)cc3c3ccc4c5ccccc5oc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(C)cc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C75H42N6OS/c1-43-32-38-63-56(40-43)53-35-37-55-51-25-11-17-31-66(51)83-75(55)71(53)80(63)68-58(42-76)69(78-59-26-12-6-20-46(59)47-21-7-13-27-60(47)78)73(72(67(68)77-2)79-61-28-14-8-22-48(61)49-23-9-15-29-62(49)79)81-64-39-33-45(44-18-4-3-5-19-44)41-57(64)52-34-36-54-50-24-10-16-30-65(50)82-74(54)70(52)81/h3-41H,1H3
InChIKeyBZHZQBWNLCLYQM-UHFFFAOYSA-N
MW1075.27 g/mol
LogP20.74
Rot. Bonds5

About 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile

2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile (PubChem CID 156680053) has the molecular formula C75H42N6OS and a molecular weight of 1075.27 g/mol. Its IUPAC name is 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile.

Molecular Properties

Compound Name2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
PubChem CID156680053
Molecular FormulaC75H42N6OS
Molecular Weight1075.27 g/mol
Exact Mass1074.31
IUPAC Name2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4ccccc4)cc3c3ccc4c5ccccc5oc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(C)cc2c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C75H42N6OS/c1-43-32-38-63-56(40-43)53-35-37-55-51-25-11-17-31-66(51)83-75(55)71(53)80(63)68-58(42-76)69(78-59-26-12-6-20-46(59)47-21-7-13-27-60(47)78)73(72(67(68)77-2)79-61-28-14-8-22-48(61)49-23-9-15-29-62(49)79)81-64-39-33-45(44-18-4-3-5-19-44)41-57(64)52-34-36-54-50-24-10-16-30-65(50)82-74(54)70(52)81/h3-41H,1H3
InChIKeyBZHZQBWNLCLYQM-UHFFFAOYSA-N
XLogP20.74
TPSA61.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.27
LogP ≤ 520.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile with MolForge

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Related Compounds

2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680162
2,4-di(carbazol-9-yl)-3-(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 156680260
5-([1]benzofuro[2,3-a]carbazol-12-yl)-2-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-4,6-diphenylbenzonitrile
CID 172519626
5-isocyano-2-(2-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4-(12-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenylbenzonitrile
CID 172519466
2,4-di(carbazol-9-yl)-5-isocyano-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-6-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680450
2-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-3-isocyano-5-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 156680434
2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile;2-(3-tert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile
CID 161072999
2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-[1,2,4,5,6,7,8,9,10-nonadeuterio-3-(trideuteriomethyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile
CID 156680296
3-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile
CID 156680271
2,4-di(carbazol-9-yl)-6-(3,6-ditert-butyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyano-3-(3-phenyl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 156680467
5-isocyano-2-(7-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4-(12-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenylbenzonitrile
CID 172519136
3-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile
CID 172518784

Frequently Asked Questions

What is the IUPAC name of 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile?
The IUPAC name of 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile (CID 156680053) is 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile.
What is the SMILES notation for 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile?
The canonical SMILES for 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4ccccc4)cc3c3ccc4c5ccccc5oc4c32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccc(C)cc2c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile?
The InChIKey is BZHZQBWNLCLYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H42N6OS/c1-43-32-38-63-56(40-43)53-35-37-55-51-25-11-17-31-66(51)83-75(55)71(53)80(63)68-58(42-76)69(78-59-26-12-6-20-46(59)47-21-7-13-27-60(47)78)73(72(67(68)77-2)79-61-28-14-8-22-48(61)49-23-9-15-29-62(49)79)81-64-39-33-45(44-18-4-3-5-19-44)41-57(64)52-34-36-54-50-24-10-16-30-65(50)82-74(54)70(52)81/h3-41H,1H3.
What are the key properties of 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile?
2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile has a molecular weight of 1075.27 g/mol, XLogP of 20.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(carbazol-9-yl)-5-isocyano-6-(3-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-3-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 156680053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).