9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-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;9-[2-[2-(5-isocyano-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

C176H96N16O2S2 — CID 158400591

About 9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-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;9-[2-[2-(5-isocyano-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

9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-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;9-[2-[2-(5-isocyano-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 (PubChem CID 158400591) has the molecular formula C176H96N16O2S2 and a molecular weight of 2530.95 g/mol. Its IUPAC name is 9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-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;9-[2-[2-(5-isocyano-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.

Molecular Properties

• Compound Name: 9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-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;9-[2-[2-(5-isocyano-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
• PubChem CID: 158400591
• Molecular Formula: C176H96N16O2S2
• Molecular Weight: 2530.95 g/mol
• Exact Mass: 2528.73
• IUPAC Name: 9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-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;9-[2-[2-(5-isocyano-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
• SMILES: [C-]#[N+]c1ccc2oc3c(ccc4c3c3ccccc3n4-c3ccccc3-c3ccccc3-n3c4ccccc4c4cc(C#N)ccc43)c2c1.[C-]#[N+]c1ccc2oc3ccc4c(c5ccccc5n4-c4ccccc4-c4ccccc4-n4c5ccccc5c5cc(C#N)ccc54)c3c2c1.[C-]#[N+]c1ccc2sc3c(ccc4c3c3ccccc3n4-c3ccccc3-c3ccccc3-n3c4ccccc4c4cc(C#N)ccc43)c2c1.[C-]#[N+]c1ccc2sc3ccc4c(c5ccccc5n4-c4ccccc4-c4ccccc4-n4c5ccccc5c5cc(C#N)ccc54)c3c2c1
• InChI: InChI=1S/2C44H24N4O.2C44H24N4S/c1-46-28-19-23-42-35(25-28)32-20-22-41-43(44(32)49-42)33-13-5-9-17-39(33)48(41)37-15-7-3-11-30(37)29-10-2-6-14-36(29)47-38-16-8-4-12-31(38)34-24-27(26-45)18-21-40(34)47;1-46-28-19-22-41-34(25-28)44-42(49-41)23-21-40-43(44)32-13-5-9-17-38(32)48(40)36-15-7-3-11-30(36)29-10-2-6-14-35(29)47-37-16-8-4-12-31(37)33-24-27(26-45)18-20-39(33)47;1-46-28-19-23-42-35(25-28)32-20-22-41-43(44(32)49-42)33-13-5-9-17-39(33)48(41)37-15-7-3-11-30(37)29-10-2-6-14-36(29)47-38-16-8-4-12-31(38)34-24-27(26-45)18-21-40(34)47;1-46-28-19-22-41-34(25-28)44-42(49-41)23-21-40-43(44)32-13-5-9-17-38(32)48(40)36-15-7-3-11-30(36)29-10-2-6-14-35(29)47-37-16-8-4-12-31(37)33-24-27(26-45)18-20-39(33)47/h4*2-25H
• InChIKey: GYBBLFLJFYGQLW-UHFFFAOYSA-N
• XLogP: 48.42
• TPSA: 178.32 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2530.95
LogP ≤ 5	48.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-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;9-[2-[2-(5-isocyano-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?

The IUPAC name of 9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-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;9-[2-[2-(5-isocyano-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 158400591) is 9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-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;9-[2-[2-(5-isocyano-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.

What is the SMILES notation for 9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-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;9-[2-[2-(5-isocyano-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?

The canonical SMILES for 9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-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;9-[2-[2-(5-isocyano-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 is [C-]#[N+]c1ccc2oc3c(ccc4c3c3ccccc3n4-c3ccccc3-c3ccccc3-n3c4ccccc4c4cc(C#N)ccc43)c2c1.[C-]#[N+]c1ccc2oc3ccc4c(c5ccccc5n4-c4ccccc4-c4ccccc4-n4c5ccccc5c5cc(C#N)ccc54)c3c2c1.[C-]#[N+]c1ccc2sc3c(ccc4c3c3ccccc3n4-c3ccccc3-c3ccccc3-n3c4ccccc4c4cc(C#N)ccc43)c2c1.[C-]#[N+]c1ccc2sc3ccc4c(c5ccccc5n4-c4ccccc4-c4ccccc4-n4c5ccccc5c5cc(C#N)ccc54)c3c2c1.

What is the InChIKey of 9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-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;9-[2-[2-(5-isocyano-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?

The InChIKey is GYBBLFLJFYGQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H24N4O.2C44H24N4S/c1-46-28-19-23-42-35(25-28)32-20-22-41-43(44(32)49-42)33-13-5-9-17-39(33)48(41)37-15-7-3-11-30(37)29-10-2-6-14-36(29)47-38-16-8-4-12-31(38)34-24-27(26-45)18-21-40(34)47;1-46-28-19-22-41-34(25-28)44-42(49-41)23-21-40-43(44)32-13-5-9-17-38(32)48(40)36-15-7-3-11-30(36)29-10-2-6-14-35(29)47-37-16-8-4-12-31(37)33-24-27(26-45)18-20-39(33)47;1-46-28-19-23-42-35(25-28)32-20-22-41-43(44(32)49-42)33-13-5-9-17-39(33)48(41)37-15-7-3-11-30(37)29-10-2-6-14-36(29)47-38-16-8-4-12-31(38)34-24-27(26-45)18-21-40(34)47;1-46-28-19-22-41-34(25-28)44-42(49-41)23-21-40-43(44)32-13-5-9-17-38(32)48(40)36-15-7-3-11-30(36)29-10-2-6-14-35(29)47-37-16-8-4-12-31(37)33-24-27(26-45)18-20-39(33)47/h4*2-25H.

What are the key properties of 9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-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;9-[2-[2-(5-isocyano-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?

9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-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;9-[2-[2-(5-isocyano-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 has a molecular weight of 2530.95 g/mol, XLogP of 48.42, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-(9-isocyano-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-(5-isocyano-9-oxa-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;9-[2-[2-(5-isocyano-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 is sourced from PubChem (CID 158400591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).