3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[28-(4-cyanophenyl)-20-phenyl-12-oxa-1,21,23-triaza-19-azoniaoctacyclo[16.12.2.02,14.05,13.06,11.015,31.019,24.025,30]dotriaconta-2(14),3,5(13),6,8,10,15(31),16,18(32),19,21,23,25(30),26,28-pentadecaen-22-yl]benzonitrile

C65H34N7O2+ — CID 174170116

About 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[28-(4-cyanophenyl)-20-phenyl-12-oxa-1,21,23-triaza-19-azoniaoctacyclo[16.12.2.02,14.05,13.06,11.015,31.019,24.025,30]dotriaconta-2(14),3,5(13),6,8,10,15(31),16,18(32),19,21,23,25(30),26,28-pentadecaen-22-yl]benzonitrile

3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[28-(4-cyanophenyl)-20-phenyl-12-oxa-1,21,23-triaza-19-azoniaoctacyclo[16.12.2.02,14.05,13.06,11.015,31.019,24.025,30]dotriaconta-2(14),3,5(13),6,8,10,15(31),16,18(32),19,21,23,25(30),26,28-pentadecaen-22-yl]benzonitrile (PubChem CID 174170116) has the molecular formula C65H34N7O2+ and a molecular weight of 945.03 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[28-(4-cyanophenyl)-20-phenyl-12-oxa-1,21,23-triaza-19-azoniaoctacyclo[16.12.2.02,14.05,13.06,11.015,31.019,24.025,30]dotriaconta-2(14),3,5(13),6,8,10,15(31),16,18(32),19,21,23,25(30),26,28-pentadecaen-22-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[28-(4-cyanophenyl)-20-phenyl-12-oxa-1,21,23-triaza-19-azoniaoctacyclo[16.12.2.02,14.05,13.06,11.015,31.019,24.025,30]dotriaconta-2(14),3,5(13),6,8,10,15(31),16,18(32),19,21,23,25(30),26,28-pentadecaen-22-yl]benzonitrile
• PubChem CID: 174170116
• Molecular Formula: C65H34N7O2+
• Molecular Weight: 945.03 g/mol
• Exact Mass: 944.28
• IUPAC Name: 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[28-(4-cyanophenyl)-20-phenyl-12-oxa-1,21,23-triaza-19-azoniaoctacyclo[16.12.2.02,14.05,13.06,11.015,31.019,24.025,30]dotriaconta-2(14),3,5(13),6,8,10,15(31),16,18(32),19,21,23,25(30),26,28-pentadecaen-22-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)-n2c4cc(ccc4c4c5oc6ccccc6c5ccc42)-[n+]2c(-c4ccccc4)nc(-c4ccc(C#N)cc4-n4c5ccccc5c5c6oc7ccccc7c6ccc54)nc2-3)cc1
• InChI: InChI=1S/C65H34N7O2/c66-35-37-18-21-39(22-19-37)41-23-26-50-55(33-41)72-53-31-29-46-44-13-6-9-17-58(44)74-62(46)60(53)48-27-24-42(34-56(48)72)70-64(40-10-2-1-3-11-40)68-63(69-65(50)70)49-25-20-38(36-67)32-54(49)71-51-15-7-4-14-47(51)59-52(71)30-28-45-43-12-5-8-16-57(43)73-61(45)59/h1-34H/q+1
• InChIKey: GRBMRKBTBFOKJU-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 113.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.03
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[28-(4-cyanophenyl)-20-phenyl-12-oxa-1,21,23-triaza-19-azoniaoctacyclo[16.12.2.02,14.05,13.06,11.015,31.019,24.025,30]dotriaconta-2(14),3,5(13),6,8,10,15(31),16,18(32),19,21,23,25(30),26,28-pentadecaen-22-yl]benzonitrile?

The IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[28-(4-cyanophenyl)-20-phenyl-12-oxa-1,21,23-triaza-19-azoniaoctacyclo[16.12.2.02,14.05,13.06,11.015,31.019,24.025,30]dotriaconta-2(14),3,5(13),6,8,10,15(31),16,18(32),19,21,23,25(30),26,28-pentadecaen-22-yl]benzonitrile (CID 174170116) is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[28-(4-cyanophenyl)-20-phenyl-12-oxa-1,21,23-triaza-19-azoniaoctacyclo[16.12.2.02,14.05,13.06,11.015,31.019,24.025,30]dotriaconta-2(14),3,5(13),6,8,10,15(31),16,18(32),19,21,23,25(30),26,28-pentadecaen-22-yl]benzonitrile.

What is the SMILES notation for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[28-(4-cyanophenyl)-20-phenyl-12-oxa-1,21,23-triaza-19-azoniaoctacyclo[16.12.2.02,14.05,13.06,11.015,31.019,24.025,30]dotriaconta-2(14),3,5(13),6,8,10,15(31),16,18(32),19,21,23,25(30),26,28-pentadecaen-22-yl]benzonitrile?

The canonical SMILES for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[28-(4-cyanophenyl)-20-phenyl-12-oxa-1,21,23-triaza-19-azoniaoctacyclo[16.12.2.02,14.05,13.06,11.015,31.019,24.025,30]dotriaconta-2(14),3,5(13),6,8,10,15(31),16,18(32),19,21,23,25(30),26,28-pentadecaen-22-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)-n2c4cc(ccc4c4c5oc6ccccc6c5ccc42)-[n+]2c(-c4ccccc4)nc(-c4ccc(C#N)cc4-n4c5ccccc5c5c6oc7ccccc7c6ccc54)nc2-3)cc1.

What is the InChIKey of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[28-(4-cyanophenyl)-20-phenyl-12-oxa-1,21,23-triaza-19-azoniaoctacyclo[16.12.2.02,14.05,13.06,11.015,31.019,24.025,30]dotriaconta-2(14),3,5(13),6,8,10,15(31),16,18(32),19,21,23,25(30),26,28-pentadecaen-22-yl]benzonitrile?

The InChIKey is GRBMRKBTBFOKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H34N7O2/c66-35-37-18-21-39(22-19-37)41-23-26-50-55(33-41)72-53-31-29-46-44-13-6-9-17-58(44)74-62(46)60(53)48-27-24-42(34-56(48)72)70-64(40-10-2-1-3-11-40)68-63(69-65(50)70)49-25-20-38(36-67)32-54(49)71-51-15-7-4-14-47(51)59-52(71)30-28-45-43-12-5-8-16-57(43)73-61(45)59/h1-34H/q+1.

What are the key properties of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[28-(4-cyanophenyl)-20-phenyl-12-oxa-1,21,23-triaza-19-azoniaoctacyclo[16.12.2.02,14.05,13.06,11.015,31.019,24.025,30]dotriaconta-2(14),3,5(13),6,8,10,15(31),16,18(32),19,21,23,25(30),26,28-pentadecaen-22-yl]benzonitrile?

3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[28-(4-cyanophenyl)-20-phenyl-12-oxa-1,21,23-triaza-19-azoniaoctacyclo[16.12.2.02,14.05,13.06,11.015,31.019,24.025,30]dotriaconta-2(14),3,5(13),6,8,10,15(31),16,18(32),19,21,23,25(30),26,28-pentadecaen-22-yl]benzonitrile has a molecular weight of 945.03 g/mol, XLogP of 15.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[28-(4-cyanophenyl)-20-phenyl-12-oxa-1,21,23-triaza-19-azoniaoctacyclo[16.12.2.02,14.05,13.06,11.015,31.019,24.025,30]dotriaconta-2(14),3,5(13),6,8,10,15(31),16,18(32),19,21,23,25(30),26,28-pentadecaen-22-yl]benzonitrile is sourced from PubChem (CID 174170116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).