5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene

C65H40N6 — CID 118331077

About 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene (PubChem CID 118331077) has the molecular formula C65H40N6 and a molecular weight of 905.08 g/mol. Its IUPAC name is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
• PubChem CID: 118331077
• Molecular Formula: C65H40N6
• Molecular Weight: 905.08 g/mol
• Exact Mass: 904.33
• IUPAC Name: 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5cc6cc7c8ccccc8c8ccccc8n7c6cc54)c3)n2)cc1
• InChI: InChI=1S/C65H40N6/c1-4-17-41(18-5-1)63-66-64(42-19-6-2-7-20-42)68-65(67-63)45-21-16-24-48(35-45)70-59-34-32-44(43-31-33-58-53(36-43)52-28-13-14-29-56(52)69(58)47-22-8-3-9-23-47)37-54(59)55-38-46-39-61-51-27-11-10-25-49(51)50-26-12-15-30-57(50)71(61)60(46)40-62(55)70/h1-40H
• InChIKey: CFLXNTLSRINPQG-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 52.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.08
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?

The IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene (CID 118331077) is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5cc6cc7c8ccccc8c8ccccc8n7c6cc54)c3)n2)cc1.

What is the InChIKey of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?

The InChIKey is CFLXNTLSRINPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N6/c1-4-17-41(18-5-1)63-66-64(42-19-6-2-7-20-42)68-65(67-63)45-21-16-24-48(35-45)70-59-34-32-44(43-31-33-58-53(36-43)52-28-13-14-29-56(52)69(58)47-22-8-3-9-23-47)37-54(59)55-38-46-39-61-51-27-11-10-25-49(51)50-26-12-15-30-57(50)71(61)60(46)40-62(55)70/h1-40H.

What are the key properties of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene has a molecular weight of 905.08 g/mol, XLogP of 16.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(9-phenylcarbazol-3-yl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118331077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).