3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(3-carbazol-9-ylphenyl)benzonitrile;7-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;3-(3-carbazol-9-ylphenyl)-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)benzonitrile

C172H100N12O4 — CID 160502488

About 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(3-carbazol-9-ylphenyl)benzonitrile;7-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;3-(3-carbazol-9-ylphenyl)-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)benzonitrile

3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(3-carbazol-9-ylphenyl)benzonitrile;7-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;3-(3-carbazol-9-ylphenyl)-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)benzonitrile (PubChem CID 160502488) has the molecular formula C172H100N12O4 and a molecular weight of 2398.77 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(3-carbazol-9-ylphenyl)benzonitrile;7-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;3-(3-carbazol-9-ylphenyl)-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)benzonitrile.

Molecular Properties

• Compound Name: 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(3-carbazol-9-ylphenyl)benzonitrile;7-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;3-(3-carbazol-9-ylphenyl)-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)benzonitrile
• PubChem CID: 160502488
• Molecular Formula: C172H100N12O4
• Molecular Weight: 2398.77 g/mol
• Exact Mass: 2396.80
• IUPAC Name: 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(3-carbazol-9-ylphenyl)benzonitrile;7-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;3-(3-carbazol-9-ylphenyl)-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)benzonitrile
• SMILES: N#Cc1ccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1.N#Cc1ccc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1.[C-]#[N+]c1cccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-c1cccc(-n2c3ccccc3c3ccccc32)c1.[C-]#[N+]c1cccc(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c1-c1cccc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/4C43H25N3O/c1-44-34-18-11-22-38(41(34)27-12-10-13-28(26-27)45-35-19-6-2-14-29(35)30-15-3-7-20-36(30)45)46-37-21-8-4-17-33(37)42-39(46)25-24-32-31-16-5-9-23-40(31)47-43(32)42;1-44-35-18-11-22-39(43(35)27-12-10-13-28(24-27)45-36-19-6-2-14-29(36)30-15-3-7-20-37(30)45)46-38-21-8-4-16-31(38)33-25-34-32-17-5-9-23-41(32)47-42(34)26-40(33)46;44-26-27-20-21-30(28-10-9-11-29(23-28)45-37-16-5-1-12-31(37)32-13-2-6-17-38(32)45)40(22-27)46-39-18-7-3-14-33(39)35-25-43-36(24-41(35)46)34-15-4-8-19-42(34)47-43;44-26-27-20-21-38(46-37-18-7-3-14-32(37)42-39(46)22-23-41-43(42)33-15-4-8-19-40(33)47-41)34(24-27)28-10-9-11-29(25-28)45-35-16-5-1-12-30(35)31-13-2-6-17-36(31)45/h2*2-26H;2*1-25H
• InChIKey: QRYSNWOFOAQBSH-UHFFFAOYSA-N
• XLogP: 46.63
• TPSA: 148.30 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2398.77
LogP ≤ 5	46.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(3-carbazol-9-ylphenyl)benzonitrile;7-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;3-(3-carbazol-9-ylphenyl)-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)benzonitrile?

The IUPAC name of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(3-carbazol-9-ylphenyl)benzonitrile;7-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;3-(3-carbazol-9-ylphenyl)-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)benzonitrile (CID 160502488) is 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(3-carbazol-9-ylphenyl)benzonitrile;7-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;3-(3-carbazol-9-ylphenyl)-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)benzonitrile.

What is the SMILES notation for 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(3-carbazol-9-ylphenyl)benzonitrile;7-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;3-(3-carbazol-9-ylphenyl)-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)benzonitrile?

The canonical SMILES for 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(3-carbazol-9-ylphenyl)benzonitrile;7-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;3-(3-carbazol-9-ylphenyl)-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)benzonitrile is N#Cc1ccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1.N#Cc1ccc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1.[C-]#[N+]c1cccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-c1cccc(-n2c3ccccc3c3ccccc32)c1.[C-]#[N+]c1cccc(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c1-c1cccc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(3-carbazol-9-ylphenyl)benzonitrile;7-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;3-(3-carbazol-9-ylphenyl)-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)benzonitrile?

The InChIKey is QRYSNWOFOAQBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C43H25N3O/c1-44-34-18-11-22-38(41(34)27-12-10-13-28(26-27)45-35-19-6-2-14-29(35)30-15-3-7-20-36(30)45)46-37-21-8-4-17-33(37)42-39(46)25-24-32-31-16-5-9-23-40(31)47-43(32)42;1-44-35-18-11-22-39(43(35)27-12-10-13-28(24-27)45-36-19-6-2-14-29(36)30-15-3-7-20-37(30)45)46-38-21-8-4-16-31(38)33-25-34-32-17-5-9-23-41(32)47-42(34)26-40(33)46;44-26-27-20-21-30(28-10-9-11-29(23-28)45-37-16-5-1-12-31(37)32-13-2-6-17-38(32)45)40(22-27)46-39-18-7-3-14-33(39)35-25-43-36(24-41(35)46)34-15-4-8-19-42(34)47-43;44-26-27-20-21-38(46-37-18-7-3-14-32(37)42-39(46)22-23-41-43(42)33-15-4-8-19-40(33)47-41)34(24-27)28-10-9-11-29(25-28)45-35-16-5-1-12-30(35)31-13-2-6-17-36(31)45/h2*2-26H;2*1-25H.

What are the key properties of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(3-carbazol-9-ylphenyl)benzonitrile;7-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;3-(3-carbazol-9-ylphenyl)-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)benzonitrile?

3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(3-carbazol-9-ylphenyl)benzonitrile;7-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;3-(3-carbazol-9-ylphenyl)-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)benzonitrile has a molecular weight of 2398.77 g/mol, XLogP of 46.63, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(3-carbazol-9-ylphenyl)benzonitrile;7-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(3-carbazol-9-ylphenyl)-3-isocyanophenyl]-[1]benzofuro[3,2-c]carbazole;3-(3-carbazol-9-ylphenyl)-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)benzonitrile is sourced from PubChem (CID 160502488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).