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

C161H91N17OS — CID 159822931

IUPAC9-[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
SMILES[C-]#[N+]c1ccc2c(c1)c1ccc3c(c1n2-c1cccc(-n2c4ccccc4c4cc(C#N)ccc42)c1)-c1ccccc1C3(C)C.[C-]#[N+]c1ccc2c(c1)c1ccc3c(c4ccccc4n3-c3ccccc3)c1n2-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1.[C-]#[N+]c1ccc2c(c1)c1ccc3oc4ccccc4c3c1n2-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1.[C-]#[N+]c1ccc2c(c1)c1ccc3sc4ccccc4c3c1n2-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C44H25N5.C41H26N4.C38H20N4O.C38H20N4S/c1-46-29-19-22-41-37(25-29)34-20-23-42-43(35-15-6-8-17-39(35)47(42)30-10-3-2-4-11-30)44(34)49(41)32-13-9-12-31(26-32)48-38-16-7-5-14-33(38)36-24-28(27-45)18-21-40(36)48;1-41(2)34-13-6-4-12-31(34)39-35(41)18-17-30-33-22-26(43-3)16-20-38(33)45(40(30)39)28-10-8-9-27(23-28)44-36-14-7-5-11-29(36)32-21-25(24-42)15-19-37(32)44;2*1-40-24-14-17-34-31(20-24)28-15-18-36-37(29-10-3-5-12-35(29)43-36)38(28)42(34)26-8-6-7-25(21-26)41-32-11-4-2-9-27(32)30-19-23(22-39)13-16-33(30)41/h2-26H;4-23H,1-2H3;2*2-21H
InChIKeyNMLYEARQGZFETQ-UHFFFAOYSA-N
MW2311.68 g/mol
LogP42.88
Rot. Bonds9

About 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

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 (PubChem CID 159822931) has the molecular formula C161H91N17OS and a molecular weight of 2311.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID159822931
Molecular FormulaC161H91N17OS
Molecular Weight2311.68 g/mol
Exact Mass2309.73
IUPAC Name9-[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
SMILES[C-]#[N+]c1ccc2c(c1)c1ccc3c(c1n2-c1cccc(-n2c4ccccc4c4cc(C#N)ccc42)c1)-c1ccccc1C3(C)C.[C-]#[N+]c1ccc2c(c1)c1ccc3c(c4ccccc4n3-c3ccccc3)c1n2-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1.[C-]#[N+]c1ccc2c(c1)c1ccc3oc4ccccc4c3c1n2-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1.[C-]#[N+]c1ccc2c(c1)c1ccc3sc4ccccc4c3c1n2-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C44H25N5.C41H26N4.C38H20N4O.C38H20N4S/c1-46-29-19-22-41-37(25-29)34-20-23-42-43(35-15-6-8-17-39(35)47(42)30-10-3-2-4-11-30)44(34)49(41)32-13-9-12-31(26-32)48-38-16-7-5-14-33(38)36-24-28(27-45)18-21-40(36)48;1-41(2)34-13-6-4-12-31(34)39-35(41)18-17-30-33-22-26(43-3)16-20-38(33)45(40(30)39)28-10-8-9-27(23-28)44-36-14-7-5-11-29(36)32-21-25(24-42)15-19-37(32)44;2*1-40-24-14-17-34-31(20-24)28-15-18-36-37(29-10-3-5-12-35(29)43-36)38(28)42(34)26-8-6-7-25(21-26)41-32-11-4-2-9-27(32)30-19-23(22-39)13-16-33(30)41/h2-26H;4-23H,1-2H3;2*2-21H
InChIKeyNMLYEARQGZFETQ-UHFFFAOYSA-N
XLogP42.88
TPSA170.11 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002311.68
LogP ≤ 542.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

9-[8-([1]benzofuro[2,3-a]carbazol-12-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-a]carbazol-12-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[7-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile;9-[7-(5-phenylindolo[3,2-c]carbazol-12-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 162123031
9-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]carbazole-3-carbonitrile;9-[3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile;9-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]carbazole-3-carbonitrile;9-[3-(20-oxa-9,15-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-9-yl)phenyl]carbazole-3-carbonitrile;9-[3-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]carbazole-3-carbonitrile;9-[3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]carbazole-3-carbonitrile
CID 158881442
12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-a]carbazole;12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-7,7-dimethylindeno[1,2-a]carbazole;12-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-5-phenylindolo[3,2-c]carbazole
CID 161276545
9-[3-[3-(9-isocyano-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822721
9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile
CID 158260118
3-(3-isocyanocarbazol-9-yl)-5-[3-(9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile;3-(3-isocyanocarbazol-9-yl)-5-[3-(9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile;3-(3-isocyanocarbazol-9-yl)-5-[3-(9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-20-yl)phenyl]benzonitrile;9-[3-isocyano-5-[3-(14-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[3-isocyano-5-[3-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[3-isocyano-5-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 158382825
9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 140822776
3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile
CID 153462829
9-[3-[3-(9-isocyano-5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822760
4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidine;12-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)-[1]benzofuro[3,2-a]carbazole;12-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-a]carbazole;9,9-dimethyl-2-phenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzosilolo[2,3-d]pyrimidine
CID 158929695
12-(3-carbazol-9-ylphenyl)-11-phenylindolo[2,3-a]carbazole;12-(4-carbazol-9-ylphenyl)-11-phenylindolo[2,3-a]carbazole;12-(4-dibenzofuran-1-ylphenyl)-11-phenylindolo[2,3-a]carbazole;12-(4-dibenzothiophen-1-ylphenyl)-11-phenylindolo[2,3-a]carbazole;12-[4-(9,9-dimethylfluoren-4-yl)phenyl]-11-phenylindolo[2,3-a]carbazole;11-phenyl-12-[3-(9-phenylcarbazol-1-yl)phenyl]indolo[2,3-a]carbazole;11-phenyl-12-[3-(9-phenylcarbazol-4-yl)phenyl]indolo[2,3-a]carbazole;11-phenyl-12-[4-(9-phenylcarbazol-1-yl)phenyl]indolo[2,3-a]carbazole
CID 158079729
4-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]-9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidine;12-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;9,9-dimethyl-2-phenyl-4-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine
CID 162036948

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc2c(c1)c1ccc3c(c1n2-c1cccc(-n2c4ccccc4c4cc(C#N)ccc42)c1)-c1ccccc1C3(C)C.[C-]#[N+]c1ccc2c(c1)c1ccc3c(c4ccccc4n3-c3ccccc3)c1n2-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1.[C-]#[N+]c1ccc2c(c1)c1ccc3oc4ccccc4c3c1n2-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1.[C-]#[N+]c1ccc2c(c1)c1ccc3sc4ccccc4c3c1n2-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1.
What is the InChIKey of 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?
The InChIKey is NMLYEARQGZFETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N5.C41H26N4.C38H20N4O.C38H20N4S/c1-46-29-19-22-41-37(25-29)34-20-23-42-43(35-15-6-8-17-39(35)47(42)30-10-3-2-4-11-30)44(34)49(41)32-13-9-12-31(26-32)48-38-16-7-5-14-33(38)36-24-28(27-45)18-21-40(36)48;1-41(2)34-13-6-4-12-31(34)39-35(41)18-17-30-33-22-26(43-3)16-20-38(33)45(40(30)39)28-10-8-9-27(23-28)44-36-14-7-5-11-29(36)32-21-25(24-42)15-19-37(32)44;2*1-40-24-14-17-34-31(20-24)28-15-18-36-37(29-10-3-5-12-35(29)43-36)38(28)42(34)26-8-6-7-25(21-26)41-32-11-4-2-9-27(32)30-19-23(22-39)13-16-33(30)41/h2-26H;4-23H,1-2H3;2*2-21H.
What are the key properties of 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?
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 has a molecular weight of 2311.68 g/mol, XLogP of 42.88, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159822931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).