3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole

C64H42N4 — CID 138727050

About 3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole

3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole (PubChem CID 138727050) has the molecular formula C64H42N4 and a molecular weight of 867.07 g/mol. Its IUPAC name is 3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole
• PubChem CID: 138727050
• Molecular Formula: C64H42N4
• Molecular Weight: 867.07 g/mol
• Exact Mass: 866.34
• IUPAC Name: 3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole
• SMILES: CC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2-c2c1c1c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c1c1ccccc21
• InChI: InChI=1S/C64H42N4/c1-64(2)54-38-42(41-32-35-56-53(36-41)46-25-16-17-29-55(46)68(56)44-22-10-5-11-23-44)30-34-51(54)58-49-28-15-14-27-48(49)57-50-33-31-43(37-52(50)45-24-12-13-26-47(45)59(57)60(58)64)63-66-61(39-18-6-3-7-19-39)65-62(67-63)40-20-8-4-9-21-40/h3-38H,1-2H3
• InChIKey: FVBAHSZQOPBWFP-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.07
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole?

The IUPAC name of 3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole (CID 138727050) is 3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole.

What is the SMILES notation for 3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole?

The canonical SMILES for 3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole is CC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2-c2c1c1c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c1c1ccccc21.

What is the InChIKey of 3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole?

The InChIKey is FVBAHSZQOPBWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N4/c1-64(2)54-38-42(41-32-35-56-53(36-41)46-25-16-17-29-55(46)68(56)44-22-10-5-11-23-44)30-34-51(54)58-49-28-15-14-27-48(49)57-50-33-31-43(37-52(50)45-24-12-13-26-47(45)59(57)60(58)64)63-66-61(39-18-6-3-7-19-39)65-62(67-63)40-20-8-4-9-21-40/h3-38H,1-2H3.

What are the key properties of 3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole?

3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole has a molecular weight of 867.07 g/mol, XLogP of 16.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-6-heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26,28-tetradecaenyl]-9-phenylcarbazole is sourced from PubChem (CID 138727050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).