2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile

C112H79N9 — CID 157426749

About 2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile

2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile (PubChem CID 157426749) has the molecular formula C112H79N9 and a molecular weight of 1550.93 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile.

Molecular Properties

• Compound Name: 2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile
• PubChem CID: 157426749
• Molecular Formula: C112H79N9
• Molecular Weight: 1550.93 g/mol
• Exact Mass: 1549.65
• IUPAC Name: 2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c23)c1C#N.N#Cc1ccc(-c2ccccc2)c(-n2c3ccccc3c3c2ccc2c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c23)c1
• InChI: InChI=1S/C63H49N5.C49H30N4/c1-62(2,3)39-28-32-54-47(36-39)48-37-40(63(4,5)6)29-33-55(48)67(54)52-26-17-27-53(49(52)38-64)68-51-25-16-14-23-46(51)59-57(68)35-31-44-43-30-34-56-58(60(43)66(61(44)59)42-20-11-8-12-21-42)45-22-13-15-24-50(45)65(56)41-18-9-7-10-19-41;50-31-32-24-25-36(33-14-4-1-5-15-33)45(30-32)53-42-23-13-11-21-40(42)47-44(53)29-27-38-37-26-28-43-46(48(37)52(49(38)47)35-18-8-3-9-19-35)39-20-10-12-22-41(39)51(43)34-16-6-2-7-17-34/h7-37H,1-6H3;1-30H
• InChIKey: BQAWYCBOQLOFKR-UHFFFAOYSA-N
• XLogP: 29.06
• TPSA: 82.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1550.93
LogP ≤ 5	29.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile?

The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile (CID 157426749) is 2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile.

What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile?

The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c23)c1C#N.N#Cc1ccc(-c2ccccc2)c(-n2c3ccccc3c3c2ccc2c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c23)c1.

What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile?

The InChIKey is BQAWYCBOQLOFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H49N5.C49H30N4/c1-62(2,3)39-28-32-54-47(36-39)48-37-40(63(4,5)6)29-33-55(48)67(54)52-26-17-27-53(49(52)38-64)68-51-25-16-14-23-46(51)59-57(68)35-31-44-43-30-34-56-58(60(43)66(61(44)59)42-20-11-8-12-21-42)45-22-13-15-24-50(45)65(56)41-18-9-7-10-19-41;50-31-32-24-25-36(33-14-4-1-5-15-33)45(30-32)53-42-23-13-11-21-40(42)47-44(53)29-27-38-37-26-28-43-46(48(37)52(49(38)47)35-18-8-3-9-19-35)39-20-10-12-22-41(39)51(43)34-16-6-2-7-17-34/h7-37H,1-6H3;1-30H.

What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile?

2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile has a molecular weight of 1550.93 g/mol, XLogP of 29.06, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,6-ditert-butylcarbazol-9-yl)-6-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile;3-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-4-phenylbenzonitrile is sourced from PubChem (CID 157426749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).