9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C69H51N5 — CID 167072477

About 9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 167072477) has the molecular formula C69H51N5 and a molecular weight of 950.20 g/mol. Its IUPAC name is 9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 167072477
• Molecular Formula: C69H51N5
• Molecular Weight: 950.20 g/mol
• Exact Mass: 949.41
• IUPAC Name: 9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: C=C/C=C(\C=C)c1cc(C2=CC=CCC2)cc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)c(-c4ccccc4)c3)nc(C3C=CC=CC3)n2)c1
• InChI: InChI=1S/C69H51N5/c1-3-24-46(4-2)51-41-52(47-25-10-5-11-26-47)43-53(42-51)68-70-67(50-31-16-8-17-32-50)71-69(72-68)54-44-58(48-27-12-6-13-28-48)66(59(45-54)49-29-14-7-15-30-49)74-61-38-23-21-36-57(61)65-63(74)40-39-62-64(65)56-35-20-22-37-60(56)73(62)55-33-18-9-19-34-55/h3-10,12-25,27-31,33-45,50H,1-2,11,26,32H2/b46-24+
• InChIKey: FRDYXPNSPOEVNF-OWJFSFLBSA-N
• XLogP: 17.82
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.20
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 167072477) is 9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is C=C/C=C(\C=C)c1cc(C2=CC=CCC2)cc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)c(-c4ccccc4)c3)nc(C3C=CC=CC3)n2)c1.

What is the InChIKey of 9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is FRDYXPNSPOEVNF-OWJFSFLBSA-N. The full InChI is InChI=1S/C69H51N5/c1-3-24-46(4-2)51-41-52(47-25-10-5-11-26-47)43-53(42-51)68-70-67(50-31-16-8-17-32-50)71-69(72-68)54-44-58(48-27-12-6-13-28-48)66(59(45-54)49-29-14-7-15-30-49)74-61-38-23-21-36-57(61)65-63(74)40-39-62-64(65)56-35-20-22-37-60(56)73(62)55-33-18-9-19-34-55/h3-10,12-25,27-31,33-45,50H,1-2,11,26,32H2/b46-24+.

What are the key properties of 9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 950.20 g/mol, XLogP of 17.82, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-cyclohexa-2,4-dien-1-yl-6-[3-cyclohexa-1,3-dien-1-yl-5-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 167072477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).