10-[4,6-bis(3-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

C45H28N4 — CID 176879986

About 10-[4,6-bis(3-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

10-[4,6-bis(3-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 176879986) has the molecular formula C45H28N4 and a molecular weight of 624.75 g/mol. Its IUPAC name is 10-[4,6-bis(3-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: 10-[4,6-bis(3-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: 176879986
• Molecular Formula: C45H28N4
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.23
• IUPAC Name: 10-[4,6-bis(3-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: c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)n3)c2)cc1
• InChI: InChI=1S/C45H28N4/c1-3-13-29(14-4-1)31-17-11-19-33(25-31)43-46-44(34-20-12-18-32(26-34)30-15-5-2-6-16-30)48-45(47-43)35-27-38-36-21-7-9-23-40(36)49-41-24-10-8-22-37(41)39(28-35)42(38)49/h1-28H
• InChIKey: VINCZACHZYZIHB-UHFFFAOYSA-N
• XLogP: 11.36
• 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	624.75
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-[4,6-bis(3-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 10-[4,6-bis(3-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 176879986) is 10-[4,6-bis(3-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 10-[4,6-bis(3-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 10-[4,6-bis(3-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 c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)n3)c2)cc1.

What is the InChIKey of 10-[4,6-bis(3-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 VINCZACHZYZIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4/c1-3-13-29(14-4-1)31-17-11-19-33(25-31)43-46-44(34-20-12-18-32(26-34)30-15-5-2-6-16-30)48-45(47-43)35-27-38-36-21-7-9-23-40(36)49-41-24-10-8-22-37(41)39(28-35)42(38)49/h1-28H.

What are the key properties of 10-[4,6-bis(3-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?

10-[4,6-bis(3-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 624.75 g/mol, XLogP of 11.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4,6-bis(3-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 176879986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).