3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-3-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene

C54H36N4 — CID 171405750

About 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-3-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene

3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-3-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene (PubChem CID 171405750) has the molecular formula C54H36N4 and a molecular weight of 740.91 g/mol. Its IUPAC name is 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-3-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-3-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
• PubChem CID: 171405750
• Molecular Formula: C54H36N4
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.29
• IUPAC Name: 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-3-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
• SMILES: C1=Cc2c(ccc3c4ccccc4n(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)c23)C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C54H36N4/c1-4-15-39(16-5-1)50-44-21-11-10-14-38(44)30-33-48-46(50)34-35-47-45-22-12-13-23-49(45)58(51(47)48)43-31-28-37(29-32-43)36-24-26-42(27-25-36)54-56-52(40-17-6-2-7-18-40)55-53(57-54)41-19-8-3-9-20-41/h1-35,50H
• InChIKey: YCOKHAIXQXXXRW-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-3-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?

The IUPAC name of 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-3-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene (CID 171405750) is 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-3-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene.

What is the SMILES notation for 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-3-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?

The canonical SMILES for 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-3-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene is C1=Cc2c(ccc3c4ccccc4n(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)c23)C(c2ccccc2)c2ccccc21.

What is the InChIKey of 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-3-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?

The InChIKey is YCOKHAIXQXXXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4/c1-4-15-39(16-5-1)50-44-21-11-10-14-38(44)30-33-48-46(50)34-35-47-45-22-12-13-23-49(45)58(51(47)48)43-31-28-37(29-32-43)36-24-26-42(27-25-36)54-56-52(40-17-6-2-7-18-40)55-53(57-54)41-19-8-3-9-20-41/h1-35,50H.

What are the key properties of 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-3-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?

3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-3-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene has a molecular weight of 740.91 g/mol, XLogP of 13.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-14-phenyl-3-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene is sourced from PubChem (CID 171405750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).