3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]-4-carbazol-9-yl-5-isocyanobenzene-1,2-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-yl-2,3-diisocyanobenzonitrile;4-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-2-(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)benzene-1,3-dicarbonitrile

C138H66N18O3 — CID 157361859

About 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]-4-carbazol-9-yl-5-isocyanobenzene-1,2-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-yl-2,3-diisocyanobenzonitrile;4-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-2-(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)benzene-1,3-dicarbonitrile

3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]-4-carbazol-9-yl-5-isocyanobenzene-1,2-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-yl-2,3-diisocyanobenzonitrile;4-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-2-(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)benzene-1,3-dicarbonitrile (PubChem CID 157361859) has the molecular formula C138H66N18O3 and a molecular weight of 2024.17 g/mol. Its IUPAC name is 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]-4-carbazol-9-yl-5-isocyanobenzene-1,2-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-yl-2,3-diisocyanobenzonitrile;4-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-2-(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)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]-4-carbazol-9-yl-5-isocyanobenzene-1,2-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-yl-2,3-diisocyanobenzonitrile;4-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-2-(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)benzene-1,3-dicarbonitrile
• PubChem CID: 157361859
• Molecular Formula: C138H66N18O3
• Molecular Weight: 2024.17 g/mol
• Exact Mass: 2022.56
• IUPAC Name: 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]-4-carbazol-9-yl-5-isocyanobenzene-1,2-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-yl-2,3-diisocyanobenzonitrile;4-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-2-(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)benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1c(C#N)cc(-c2ccc(C#N)c(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)c(-n2c3ccccc3c3ccccc32)c1[N+]#[C-].[C-]#[N+]c1cc(C#N)c(C#N)c(-c2cc(C#N)cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c2)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1cc(C#N)cc(-c2ccc(C#N)c(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c2C#N)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/3C46H22N6O/c1-49-43-29(26-48)23-35(45(44(43)50-2)52-36-15-7-3-11-30(36)31-12-4-8-16-37(31)52)27-19-20-28(25-47)40(24-27)51-38-17-9-5-14-34(38)42-39(51)22-21-33-32-13-6-10-18-41(32)53-46(33)42;1-50-38-21-29(25-48)37(26-49)45(46(38)52-40-15-7-2-10-31(40)32-11-3-8-16-41(32)52)28-18-27(24-47)19-30(20-28)51-39-14-6-4-12-33(39)35-23-44-36(22-42(35)51)34-13-5-9-17-43(34)53-44;1-50-36-23-27(24-47)22-34(46(36)51-37-14-6-2-10-30(37)31-11-3-7-15-38(31)51)29-19-18-28(25-48)45(35(29)26-49)52-39-16-8-4-12-32(39)43-40(52)20-21-42-44(43)33-13-5-9-17-41(33)53-42/h3-24H;2*2-23H
• InChIKey: BISRXUJPIYMAJD-UHFFFAOYSA-N
• XLogP: 35.52
• TPSA: 276.76 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2024.17
LogP ≤ 5	35.52
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 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]-4-carbazol-9-yl-5-isocyanobenzene-1,2-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-yl-2,3-diisocyanobenzonitrile;4-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-2-(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)benzene-1,3-dicarbonitrile?

The IUPAC name of 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]-4-carbazol-9-yl-5-isocyanobenzene-1,2-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-yl-2,3-diisocyanobenzonitrile;4-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-2-(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)benzene-1,3-dicarbonitrile (CID 157361859) is 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]-4-carbazol-9-yl-5-isocyanobenzene-1,2-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-yl-2,3-diisocyanobenzonitrile;4-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-2-(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)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]-4-carbazol-9-yl-5-isocyanobenzene-1,2-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-yl-2,3-diisocyanobenzonitrile;4-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-2-(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)benzene-1,3-dicarbonitrile?

The canonical SMILES for 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]-4-carbazol-9-yl-5-isocyanobenzene-1,2-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-yl-2,3-diisocyanobenzonitrile;4-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-2-(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)benzene-1,3-dicarbonitrile is [C-]#[N+]c1c(C#N)cc(-c2ccc(C#N)c(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)c(-n2c3ccccc3c3ccccc32)c1[N+]#[C-].[C-]#[N+]c1cc(C#N)c(C#N)c(-c2cc(C#N)cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c2)c1-n1c2ccccc2c2ccccc21.[C-]#[N+]c1cc(C#N)cc(-c2ccc(C#N)c(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c2C#N)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]-4-carbazol-9-yl-5-isocyanobenzene-1,2-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-yl-2,3-diisocyanobenzonitrile;4-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-2-(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)benzene-1,3-dicarbonitrile?

The InChIKey is BISRXUJPIYMAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C46H22N6O/c1-49-43-29(26-48)23-35(45(44(43)50-2)52-36-15-7-3-11-30(36)31-12-4-8-16-37(31)52)27-19-20-28(25-47)40(24-27)51-38-17-9-5-14-34(38)42-39(51)22-21-33-32-13-6-10-18-41(32)53-46(33)42;1-50-38-21-29(25-48)37(26-49)45(46(38)52-40-15-7-2-10-31(40)32-11-3-8-16-41(32)52)28-18-27(24-47)19-30(20-28)51-39-14-6-4-12-33(39)35-23-44-36(22-42(35)51)34-13-5-9-17-43(34)53-44;1-50-36-23-27(24-47)22-34(46(36)51-37-14-6-2-10-30(37)31-11-3-7-15-38(31)51)29-19-18-28(25-48)45(35(29)26-49)52-39-16-8-4-12-32(39)43-40(52)20-21-42-44(43)33-13-5-9-17-41(33)53-42/h3-24H;2*2-23H.

What are the key properties of 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]-4-carbazol-9-yl-5-isocyanobenzene-1,2-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-yl-2,3-diisocyanobenzonitrile;4-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-2-(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)benzene-1,3-dicarbonitrile?

3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]-4-carbazol-9-yl-5-isocyanobenzene-1,2-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-yl-2,3-diisocyanobenzonitrile;4-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-2-(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)benzene-1,3-dicarbonitrile has a molecular weight of 2024.17 g/mol, XLogP of 35.52, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-cyanophenyl]-4-carbazol-9-yl-5-isocyanobenzene-1,2-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]-4-carbazol-9-yl-2,3-diisocyanobenzonitrile;4-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-2-(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)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 157361859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).