21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)-3-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaene

C61H37N5 — CID 138726869

About 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)-3-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaene

21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)-3-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaene (PubChem CID 138726869) has the molecular formula C61H37N5 and a molecular weight of 840.00 g/mol. Its IUPAC name is 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)-3-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)-3-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaene
• PubChem CID: 138726869
• Molecular Formula: C61H37N5
• Molecular Weight: 840.00 g/mol
• Exact Mass: 839.30
• IUPAC Name: 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)-3-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3ccccc3c3c4c4ccccc4c4c5ccccc5n(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c43)n2)cc1
• InChI: InChI=1S/C61H37N5/c1-4-18-38(19-5-1)59-62-60(39-20-6-2-7-21-39)64-61(63-59)40-32-34-48-50(36-40)43-24-10-11-26-45(43)57-55(48)46-27-12-13-28-47(46)56-49-29-15-17-31-53(49)66(58(56)57)42-33-35-54-51(37-42)44-25-14-16-30-52(44)65(54)41-22-8-3-9-23-41/h1-37H
• InChIKey: RXGVWELXDFQXQV-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.00
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)-3-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaene?

The IUPAC name of 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)-3-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaene (CID 138726869) is 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)-3-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaene.

What is the SMILES notation for 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)-3-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaene?

The canonical SMILES for 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)-3-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3ccccc3c3c4c4ccccc4c4c5ccccc5n(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c43)n2)cc1.

What is the InChIKey of 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)-3-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaene?

The InChIKey is RXGVWELXDFQXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N5/c1-4-18-38(19-5-1)59-62-60(39-20-6-2-7-21-39)64-61(63-59)40-32-34-48-50(36-40)43-24-10-11-26-45(43)57-55(48)46-27-12-13-28-47(46)56-49-29-15-17-31-53(49)66(58(56)57)42-33-35-54-51(37-42)44-25-14-16-30-52(44)65(54)41-22-8-3-9-23-41/h1-37H.

What are the key properties of 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)-3-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaene?

21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)-3-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaene has a molecular weight of 840.00 g/mol, XLogP of 15.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)-3-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaene is sourced from PubChem (CID 138726869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).