3-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-cyanophenyl]-4-carbazol-9-ylbenzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-yl-3-isocyanophenyl)benzonitrile;12-[4-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;4-carbazol-9-yl-3-isocyano-5-[4-(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]benzonitrile

C176H96N16O4 — CID 161424651

About 3-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-cyanophenyl]-4-carbazol-9-ylbenzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-yl-3-isocyanophenyl)benzonitrile;12-[4-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;4-carbazol-9-yl-3-isocyano-5-[4-(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]benzonitrile

3-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-cyanophenyl]-4-carbazol-9-ylbenzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-yl-3-isocyanophenyl)benzonitrile;12-[4-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;4-carbazol-9-yl-3-isocyano-5-[4-(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]benzonitrile (PubChem CID 161424651) has the molecular formula C176H96N16O4 and a molecular weight of 2498.81 g/mol. Its IUPAC name is 3-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-cyanophenyl]-4-carbazol-9-ylbenzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-yl-3-isocyanophenyl)benzonitrile;12-[4-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;4-carbazol-9-yl-3-isocyano-5-[4-(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]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-cyanophenyl]-4-carbazol-9-ylbenzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-yl-3-isocyanophenyl)benzonitrile;12-[4-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;4-carbazol-9-yl-3-isocyano-5-[4-(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]benzonitrile
• PubChem CID: 161424651
• Molecular Formula: C176H96N16O4
• Molecular Weight: 2498.81 g/mol
• Exact Mass: 2496.78
• IUPAC Name: 3-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-cyanophenyl]-4-carbazol-9-ylbenzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-yl-3-isocyanophenyl)benzonitrile;12-[4-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;4-carbazol-9-yl-3-isocyano-5-[4-(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]benzonitrile
• SMILES: N#Cc1ccc(-n2c3ccccc3c3ccccc32)c(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2C#N)c1.[C-]#[N+]c1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)cc2)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc2)c(-n2c3ccccc3c3ccccc32)c1[N+]#[C-].[C-]#[N+]c1cccc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2C#N)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/4C44H24N4O/c1-45-36-26-25-29(42(41(36)46-2)48-38-16-8-3-11-30(38)31-12-4-9-17-39(31)48)27-19-21-28(22-20-27)47-37-15-7-5-13-32(37)34-23-24-35-33-14-6-10-18-40(33)49-44(35)43(34)47;1-46-36-16-10-15-33(43(36)48-37-17-6-2-11-30(37)31-12-3-7-18-38(31)48)29-22-21-28(25-27(29)26-45)47-39-19-8-4-14-35(39)42-40(47)24-23-34-32-13-5-9-20-41(32)49-44(34)42;1-46-35-25-27(26-45)24-34(44(35)48-36-14-6-2-10-30(36)31-11-3-7-15-37(31)48)28-18-20-29(21-19-28)47-38-16-8-4-12-32(38)42-39(47)22-23-41-43(42)33-13-5-9-17-40(33)49-41;45-25-27-17-21-40(48-38-14-6-1-9-31(38)32-10-2-7-15-39(32)48)36(23-27)30-19-18-29(24-28(30)26-46)47-37-13-5-3-11-33(37)34-20-22-42-43(44(34)47)35-12-4-8-16-41(35)49-42/h3-26H;2*2-25H;1-24H
• InChIKey: VXETUNLHHOHKDP-UHFFFAOYSA-N
• XLogP: 47.48
• TPSA: 204.60 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2498.81
LogP ≤ 5	47.48
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 3-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-cyanophenyl]-4-carbazol-9-ylbenzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-yl-3-isocyanophenyl)benzonitrile;12-[4-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;4-carbazol-9-yl-3-isocyano-5-[4-(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]benzonitrile?

The IUPAC name of 3-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-cyanophenyl]-4-carbazol-9-ylbenzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-yl-3-isocyanophenyl)benzonitrile;12-[4-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;4-carbazol-9-yl-3-isocyano-5-[4-(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]benzonitrile (CID 161424651) is 3-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-cyanophenyl]-4-carbazol-9-ylbenzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-yl-3-isocyanophenyl)benzonitrile;12-[4-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;4-carbazol-9-yl-3-isocyano-5-[4-(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]benzonitrile.

What is the SMILES notation for 3-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-cyanophenyl]-4-carbazol-9-ylbenzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-yl-3-isocyanophenyl)benzonitrile;12-[4-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;4-carbazol-9-yl-3-isocyano-5-[4-(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]benzonitrile?

The canonical SMILES for 3-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-cyanophenyl]-4-carbazol-9-ylbenzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-yl-3-isocyanophenyl)benzonitrile;12-[4-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;4-carbazol-9-yl-3-isocyano-5-[4-(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]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3ccccc32)c(-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)cc2C#N)c1.[C-]#[N+]c1cc(C#N)cc(-c2ccc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)cc2)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc2)c(-n2c3ccccc3c3ccccc32)c1[N+]#[C-].[C-]#[N+]c1cccc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2C#N)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 3-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-cyanophenyl]-4-carbazol-9-ylbenzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-yl-3-isocyanophenyl)benzonitrile;12-[4-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;4-carbazol-9-yl-3-isocyano-5-[4-(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]benzonitrile?

The InChIKey is VXETUNLHHOHKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C44H24N4O/c1-45-36-26-25-29(42(41(36)46-2)48-38-16-8-3-11-30(38)31-12-4-9-17-39(31)48)27-19-21-28(22-20-27)47-37-15-7-5-13-32(37)34-23-24-35-33-14-6-10-18-40(33)49-44(35)43(34)47;1-46-36-16-10-15-33(43(36)48-37-17-6-2-11-30(37)31-12-3-7-18-38(31)48)29-22-21-28(25-27(29)26-45)47-39-19-8-4-14-35(39)42-40(47)24-23-34-32-13-5-9-20-41(32)49-44(34)42;1-46-35-25-27(26-45)24-34(44(35)48-36-14-6-2-10-30(36)31-11-3-7-15-37(31)48)28-18-20-29(21-19-28)47-38-16-8-4-12-32(38)42-39(47)22-23-41-43(42)33-13-5-9-17-40(33)49-41;45-25-27-17-21-40(48-38-14-6-1-9-31(38)32-10-2-7-15-39(32)48)36(23-27)30-19-18-29(24-28(30)26-46)47-37-13-5-3-11-33(37)34-20-22-42-43(44(34)47)35-12-4-8-16-41(35)49-42/h3-26H;2*2-25H;1-24H.

What are the key properties of 3-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-cyanophenyl]-4-carbazol-9-ylbenzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-yl-3-isocyanophenyl)benzonitrile;12-[4-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;4-carbazol-9-yl-3-isocyano-5-[4-(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]benzonitrile?

3-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-cyanophenyl]-4-carbazol-9-ylbenzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-yl-3-isocyanophenyl)benzonitrile;12-[4-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;4-carbazol-9-yl-3-isocyano-5-[4-(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]benzonitrile has a molecular weight of 2498.81 g/mol, XLogP of 47.48, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-cyanophenyl]-4-carbazol-9-ylbenzonitrile;5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-yl-3-isocyanophenyl)benzonitrile;12-[4-(2-carbazol-9-yl-3,4-diisocyanophenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;4-carbazol-9-yl-3-isocyano-5-[4-(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]benzonitrile is sourced from PubChem (CID 161424651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).