11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C44H29N5 — CID 144508248

About 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 144508248) has the molecular formula C44H29N5 and a molecular weight of 627.75 g/mol. Its IUPAC name is 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• PubChem CID: 144508248
• Molecular Formula: C44H29N5
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.24
• IUPAC Name: 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• SMILES: C=Cc1cc2c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3n3c4ccccc4nc3c2cc1C=C
• InChI: InChI=1S/C44H29N5/c1-3-28-25-36-35-24-23-34(27-40(35)49-39-18-12-11-17-38(39)45-44(49)37(36)26-29(28)4-2)30-19-21-33(22-20-30)43-47-41(31-13-7-5-8-14-31)46-42(48-43)32-15-9-6-10-16-32/h3-27H,1-2H2
• InChIKey: GCRXEDBMLDGOMQ-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	10.93
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 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The IUPAC name of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 144508248) is 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is C=Cc1cc2c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3n3c4ccccc4nc3c2cc1C=C.

What is the InChIKey of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The InChIKey is GCRXEDBMLDGOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N5/c1-3-28-25-36-35-24-23-34(27-40(35)49-39-18-12-11-17-38(39)45-44(49)37(36)26-29(28)4-2)30-19-21-33(22-20-30)43-47-41(31-13-7-5-8-14-31)46-42(48-43)32-15-9-6-10-16-32/h3-27H,1-2H2.

What are the key properties of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 627.75 g/mol, XLogP of 10.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,5-bis(ethenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 144508248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).