6-[4-(2-phenylcyclohexa-2,4-dien-1-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

C45H30N4 — CID 176880002

About 6-[4-(2-phenylcyclohexa-2,4-dien-1-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

6-[4-(2-phenylcyclohexa-2,4-dien-1-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (PubChem CID 176880002) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 6-[4-(2-phenylcyclohexa-2,4-dien-1-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 6-[4-(2-phenylcyclohexa-2,4-dien-1-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
• PubChem CID: 176880002
• Molecular Formula: C45H30N4
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.25
• IUPAC Name: 6-[4-(2-phenylcyclohexa-2,4-dien-1-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
• SMILES: C1=CCC(c2nc(-c3ccccc3-c3ccccc3)nc(-c3cccc4c3c3cccc5c6ccccc6n4c53)n2)C(c2ccccc2)=C1
• InChI: InChI=1S/C45H30N4/c1-3-15-29(16-4-1)31-19-7-9-22-35(31)43-46-44(36-23-10-8-20-32(36)30-17-5-2-6-18-30)48-45(47-43)38-26-14-28-40-41(38)37-25-13-24-34-33-21-11-12-27-39(33)49(40)42(34)37/h1-22,24-28,36H,23H2
• InChIKey: SPHUSQFTZHDDGO-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-phenylcyclohexa-2,4-dien-1-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 6-[4-(2-phenylcyclohexa-2,4-dien-1-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (CID 176880002) is 6-[4-(2-phenylcyclohexa-2,4-dien-1-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 6-[4-(2-phenylcyclohexa-2,4-dien-1-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 6-[4-(2-phenylcyclohexa-2,4-dien-1-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is C1=CCC(c2nc(-c3ccccc3-c3ccccc3)nc(-c3cccc4c3c3cccc5c6ccccc6n4c53)n2)C(c2ccccc2)=C1.

What is the InChIKey of 6-[4-(2-phenylcyclohexa-2,4-dien-1-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

The InChIKey is SPHUSQFTZHDDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4/c1-3-15-29(16-4-1)31-19-7-9-22-35(31)43-46-44(36-23-10-8-20-32(36)30-17-5-2-6-18-30)48-45(47-43)38-26-14-28-40-41(38)37-25-13-24-34-33-21-11-12-27-39(33)49(40)42(34)37/h1-22,24-28,36H,23H2.

What are the key properties of 6-[4-(2-phenylcyclohexa-2,4-dien-1-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?

6-[4-(2-phenylcyclohexa-2,4-dien-1-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene has a molecular weight of 626.76 g/mol, XLogP of 11.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-phenylcyclohexa-2,4-dien-1-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 176880002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).