14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene

C63H49N5 — CID 144645198

About 14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene

14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene (PubChem CID 144645198) has the molecular formula C63H49N5 and a molecular weight of 876.12 g/mol. Its IUPAC name is 14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene.

Molecular Properties

• Compound Name: 14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene
• PubChem CID: 144645198
• Molecular Formula: C63H49N5
• Molecular Weight: 876.12 g/mol
• Exact Mass: 875.40
• IUPAC Name: 14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene
• SMILES: C=C/C=C\C.Cc1ccccc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-n5c6ccccc6c6c7c(ccc8ccn(-c9ccccc9)c87)ccc65)cc4)cc3)n2)cc1
• InChI: InChI=1S/C51H33N5.C7H8.C5H8/c1-4-12-38(13-5-1)49-52-50(39-14-6-2-7-15-39)54-51(53-49)40-24-20-34(21-25-40)35-26-29-42(30-27-35)56-44-19-11-10-18-43(44)47-45(56)31-28-36-22-23-37-32-33-55(48(37)46(36)47)41-16-8-3-9-17-41;1-7-5-3-2-4-6-7;1-3-5-4-2/h1-33H;2-6H,1H3;3-5H,1H2,2H3/b;;5-4-
• InChIKey: BWYMVNYAQFJUOZ-GDUSTKMHSA-N
• XLogP: 16.48
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.12
LogP ≤ 5	16.48
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 14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene?

The IUPAC name of 14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene (CID 144645198) is 14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene.

What is the SMILES notation for 14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene?

The canonical SMILES for 14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene is C=C/C=C\C.Cc1ccccc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-n5c6ccccc6c6c7c(ccc8ccn(-c9ccccc9)c87)ccc65)cc4)cc3)n2)cc1.

What is the InChIKey of 14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene?

The InChIKey is BWYMVNYAQFJUOZ-GDUSTKMHSA-N. The full InChI is InChI=1S/C51H33N5.C7H8.C5H8/c1-4-12-38(13-5-1)49-52-50(39-14-6-2-7-15-39)54-51(53-49)40-24-20-34(21-25-40)35-26-29-42(30-27-35)56-44-19-11-10-18-43(44)47-45(56)31-28-36-22-23-37-32-33-55(48(37)46(36)47)41-16-8-3-9-17-41;1-7-5-3-2-4-6-7;1-3-5-4-2/h1-33H;2-6H,1H3;3-5H,1H2,2H3/b;;5-4-.

What are the key properties of 14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene?

14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene has a molecular weight of 876.12 g/mol, XLogP of 16.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene;(3Z)-penta-1,3-diene;toluene is sourced from PubChem (CID 144645198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).