5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(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]benzonitrile

C94H53N9S — CID 163487766

About 5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(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]benzonitrile

5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(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]benzonitrile (PubChem CID 163487766) has the molecular formula C94H53N9S and a molecular weight of 1340.59 g/mol. Its IUPAC name is 5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(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]benzonitrile.

Molecular Properties

• Compound Name: 5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(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]benzonitrile
• PubChem CID: 163487766
• Molecular Formula: C94H53N9S
• Molecular Weight: 1340.59 g/mol
• Exact Mass: 1339.41
• IUPAC Name: 5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(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]benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C#N.[C-]#[N+]c1cc(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C#N
• InChI: InChI=1S/C50H29N5.C44H24N4S/c1-52-43-30-35(24-26-37(43)36-25-23-34(29-32(36)31-51)53-44-19-9-5-15-38(44)39-16-6-10-20-45(39)53)54-47-22-12-8-18-42(47)49-48(54)28-27-41-40-17-7-11-21-46(40)55(50(41)49)33-13-3-2-4-14-33;1-46-36-25-29(48-39-16-8-4-12-34(39)43-40(48)22-23-42-44(43)35-13-5-9-17-41(35)49-42)19-21-31(36)30-20-18-28(24-27(30)26-45)47-37-14-6-2-10-32(37)33-11-3-7-15-38(33)47/h2-30H;2-25H
• InChIKey: CJZMKEJRIOJSSW-UHFFFAOYSA-N
• XLogP: 25.41
• TPSA: 80.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1340.59
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(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]benzonitrile?

The IUPAC name of 5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(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]benzonitrile (CID 163487766) is 5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(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]benzonitrile.

What is the SMILES notation for 5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(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]benzonitrile?

The canonical SMILES for 5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(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]benzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C#N.[C-]#[N+]c1cc(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)ccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1C#N.

What is the InChIKey of 5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(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]benzonitrile?

The InChIKey is CJZMKEJRIOJSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5.C44H24N4S/c1-52-43-30-35(24-26-37(43)36-25-23-34(29-32(36)31-51)53-44-19-9-5-15-38(44)39-16-6-10-20-45(39)53)54-47-22-12-8-18-42(47)49-48(54)28-27-41-40-17-7-11-21-46(40)55(50(41)49)33-13-3-2-4-14-33;1-46-36-25-29(48-39-16-8-4-12-34(39)43-40(48)22-23-42-44(43)35-13-5-9-17-41(35)49-42)19-21-31(36)30-20-18-28(24-27(30)26-45)47-37-14-6-2-10-32(37)33-11-3-7-15-38(33)47/h2-30H;2-25H.

What are the key properties of 5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(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]benzonitrile?

5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(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]benzonitrile has a molecular weight of 1340.59 g/mol, XLogP of 25.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(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]benzonitrile is sourced from PubChem (CID 163487766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).