14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C42H31N5 — CID 66805066

About 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 66805066) has the molecular formula C42H31N5 and a molecular weight of 605.75 g/mol. Its IUPAC name is 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• PubChem CID: 66805066
• Molecular Formula: C42H31N5
• Molecular Weight: 605.75 g/mol
• Exact Mass: 605.26
• IUPAC Name: 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2N(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2cc3c(cc21)c1ccccc1n3-c1ccccc1
• InChI: InChI=1S/C42H31N5/c1-42(2)33-23-13-15-25-36(33)47(41-44-39(28-16-6-3-7-17-28)43-40(45-41)29-18-8-4-9-19-29)38-27-37-32(26-34(38)42)31-22-12-14-24-35(31)46(37)30-20-10-5-11-21-30/h3-27H,1-2H3
• InChIKey: VGQVSLUEXRXXPG-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The IUPAC name of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 66805066) is 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

What is the SMILES notation for 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The canonical SMILES for 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC1(C)c2ccccc2N(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2cc3c(cc21)c1ccccc1n3-c1ccccc1.

What is the InChIKey of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The InChIKey is VGQVSLUEXRXXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N5/c1-42(2)33-23-13-15-25-36(33)47(41-44-39(28-16-6-3-7-17-28)43-40(45-41)29-18-8-4-9-19-29)38-27-37-32(26-34(38)42)31-22-12-14-24-35(31)46(37)30-20-10-5-11-21-30/h3-27H,1-2H3.

What are the key properties of 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 605.75 g/mol, XLogP of 10.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 66805066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).