2-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-cyanophenyl]-5-carbazol-9-yl-4-isocyanobenzonitrile;3-carbazol-9-yl-6-[5-cyano-2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-isocyanobenzonitrile;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;3-(4-carbazol-9-ylphenyl)-2-isocyano-4-(14-methyl-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)benzonitrile

C185H102N20S2 — CID 165107588

About 2-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-cyanophenyl]-5-carbazol-9-yl-4-isocyanobenzonitrile;3-carbazol-9-yl-6-[5-cyano-2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-isocyanobenzonitrile;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;3-(4-carbazol-9-ylphenyl)-2-isocyano-4-(14-methyl-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)benzonitrile

2-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-cyanophenyl]-5-carbazol-9-yl-4-isocyanobenzonitrile;3-carbazol-9-yl-6-[5-cyano-2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-isocyanobenzonitrile;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;3-(4-carbazol-9-ylphenyl)-2-isocyano-4-(14-methyl-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)benzonitrile (PubChem CID 165107588) has the molecular formula C185H102N20S2 and a molecular weight of 2669.12 g/mol. Its IUPAC name is 2-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-cyanophenyl]-5-carbazol-9-yl-4-isocyanobenzonitrile;3-carbazol-9-yl-6-[5-cyano-2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-isocyanobenzonitrile;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;3-(4-carbazol-9-ylphenyl)-2-isocyano-4-(14-methyl-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)benzonitrile.

Molecular Properties

• Compound Name: 2-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-cyanophenyl]-5-carbazol-9-yl-4-isocyanobenzonitrile;3-carbazol-9-yl-6-[5-cyano-2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-isocyanobenzonitrile;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;3-(4-carbazol-9-ylphenyl)-2-isocyano-4-(14-methyl-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)benzonitrile
• PubChem CID: 165107588
• Molecular Formula: C185H102N20S2
• Molecular Weight: 2669.12 g/mol
• Exact Mass: 2666.80
• IUPAC Name: 2-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-cyanophenyl]-5-carbazol-9-yl-4-isocyanobenzonitrile;3-carbazol-9-yl-6-[5-cyano-2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-isocyanobenzonitrile;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;3-(4-carbazol-9-ylphenyl)-2-isocyano-4-(14-methyl-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)benzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)ccc(-c2cc(C#N)ccc2-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)c1C#N.[C-]#[N+]c1c(C#N)ccc(-n2c3ccccc3c3c4c5ccccc5n(C)c4ccc32)c1-c1ccc(-n2c3ccccc3c3ccccc32)cc1.[C-]#[N+]c1cc(-c2c([N+]#[C-])cccc2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)ccc1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1cc(-c2ccc(C#N)cc2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(C#N)cc1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C51H28N6.C45H23N5S.C45H27N5.C44H24N4S/c1-54-49-42(31-53)34(26-28-48(49)56-44-20-10-5-15-35(44)36-16-6-11-21-45(36)56)41-29-32(30-52)23-27-47(41)57-46-22-12-8-18-38(46)40-25-24-39-37-17-7-9-19-43(37)55(50(39)51(40)57)33-13-3-2-4-14-33;1-48-36-24-35(28(26-47)23-41(36)49-37-14-6-2-10-29(37)30-11-3-7-15-38(30)49)32-19-18-27(25-46)22-40(32)50-39-16-8-4-12-31(39)33-20-21-43-44(45(33)50)34-13-5-9-17-42(34)51-43;1-47-45-29(27-46)21-24-40(42(45)28-19-22-30(23-20-28)49-36-16-8-3-11-31(36)32-12-4-9-17-37(32)49)50-38-18-10-6-14-34(38)44-41(50)26-25-39-43(44)33-13-5-7-15-35(33)48(39)2;1-45-33-16-11-20-39(48-37-19-9-5-15-32(37)43-40(48)25-23-31-30-14-6-10-21-41(30)49-44(31)43)42(33)27-22-24-38(34(26-27)46-2)47-35-17-7-3-12-28(35)29-13-4-8-18-36(29)47/h2-29H;2-24H;3-26H,2H3;3-26H
• InChIKey: ZKCPORBCHSRDBH-UHFFFAOYSA-N
• XLogP: 49.78
• TPSA: 190.05 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2669.12
LogP ≤ 5	49.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-cyanophenyl]-5-carbazol-9-yl-4-isocyanobenzonitrile;3-carbazol-9-yl-6-[5-cyano-2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-isocyanobenzonitrile;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;3-(4-carbazol-9-ylphenyl)-2-isocyano-4-(14-methyl-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)benzonitrile?

The IUPAC name of 2-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-cyanophenyl]-5-carbazol-9-yl-4-isocyanobenzonitrile;3-carbazol-9-yl-6-[5-cyano-2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-isocyanobenzonitrile;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;3-(4-carbazol-9-ylphenyl)-2-isocyano-4-(14-methyl-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)benzonitrile (CID 165107588) is 2-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-cyanophenyl]-5-carbazol-9-yl-4-isocyanobenzonitrile;3-carbazol-9-yl-6-[5-cyano-2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-isocyanobenzonitrile;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;3-(4-carbazol-9-ylphenyl)-2-isocyano-4-(14-methyl-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)benzonitrile.

What is the SMILES notation for 2-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-cyanophenyl]-5-carbazol-9-yl-4-isocyanobenzonitrile;3-carbazol-9-yl-6-[5-cyano-2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-isocyanobenzonitrile;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;3-(4-carbazol-9-ylphenyl)-2-isocyano-4-(14-methyl-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)benzonitrile?

The canonical SMILES for 2-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-cyanophenyl]-5-carbazol-9-yl-4-isocyanobenzonitrile;3-carbazol-9-yl-6-[5-cyano-2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-isocyanobenzonitrile;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;3-(4-carbazol-9-ylphenyl)-2-isocyano-4-(14-methyl-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)benzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)ccc(-c2cc(C#N)ccc2-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)c1C#N.[C-]#[N+]c1c(C#N)ccc(-n2c3ccccc3c3c4c5ccccc5n(C)c4ccc32)c1-c1ccc(-n2c3ccccc3c3ccccc32)cc1.[C-]#[N+]c1cc(-c2c([N+]#[C-])cccc2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)ccc1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1cc(-c2ccc(C#N)cc2-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(C#N)cc1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-cyanophenyl]-5-carbazol-9-yl-4-isocyanobenzonitrile;3-carbazol-9-yl-6-[5-cyano-2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-isocyanobenzonitrile;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;3-(4-carbazol-9-ylphenyl)-2-isocyano-4-(14-methyl-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)benzonitrile?

The InChIKey is ZKCPORBCHSRDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28N6.C45H23N5S.C45H27N5.C44H24N4S/c1-54-49-42(31-53)34(26-28-48(49)56-44-20-10-5-15-35(44)36-16-6-11-21-45(36)56)41-29-32(30-52)23-27-47(41)57-46-22-12-8-18-38(46)40-25-24-39-37-17-7-9-19-43(37)55(50(39)51(40)57)33-13-3-2-4-14-33;1-48-36-24-35(28(26-47)23-41(36)49-37-14-6-2-10-29(37)30-11-3-7-15-38(30)49)32-19-18-27(25-46)22-40(32)50-39-16-8-4-12-31(39)33-20-21-43-44(45(33)50)34-13-5-9-17-42(34)51-43;1-47-45-29(27-46)21-24-40(42(45)28-19-22-30(23-20-28)49-36-16-8-3-11-31(36)32-12-4-9-17-37(32)49)50-38-18-10-6-14-34(38)44-41(50)26-25-39-43(44)33-13-5-7-15-35(33)48(39)2;1-45-33-16-11-20-39(48-37-19-9-5-15-32(37)43-40(48)25-23-31-30-14-6-10-21-41(30)49-44(31)43)42(33)27-22-24-38(34(26-27)46-2)47-35-17-7-3-12-28(35)29-13-4-8-18-36(29)47/h2-29H;2-24H;3-26H,2H3;3-26H.

What are the key properties of 2-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-cyanophenyl]-5-carbazol-9-yl-4-isocyanobenzonitrile;3-carbazol-9-yl-6-[5-cyano-2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-isocyanobenzonitrile;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;3-(4-carbazol-9-ylphenyl)-2-isocyano-4-(14-methyl-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)benzonitrile?

2-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-cyanophenyl]-5-carbazol-9-yl-4-isocyanobenzonitrile;3-carbazol-9-yl-6-[5-cyano-2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-isocyanobenzonitrile;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;3-(4-carbazol-9-ylphenyl)-2-isocyano-4-(14-methyl-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)benzonitrile has a molecular weight of 2669.12 g/mol, XLogP of 49.78, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-cyanophenyl]-5-carbazol-9-yl-4-isocyanobenzonitrile;3-carbazol-9-yl-6-[5-cyano-2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-isocyanobenzonitrile;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)-3-isocyanophenyl]-[1]benzothiolo[3,2-c]carbazole;3-(4-carbazol-9-ylphenyl)-2-isocyano-4-(14-methyl-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)benzonitrile is sourced from PubChem (CID 165107588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).