10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene

C37H30N4 — CID 137469096

About 10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene

10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene (PubChem CID 137469096) has the molecular formula C37H30N4 and a molecular weight of 530.68 g/mol. Its IUPAC name is 10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene.

Molecular Properties

• Compound Name: 10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene
• PubChem CID: 137469096
• Molecular Formula: C37H30N4
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.25
• IUPAC Name: 10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene
• SMILES: CC1(C)Cc2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5ccccc5)nc(C5C=CC=CC5)n4)c3cc21
• InChI: InChI=1S/C37H30N4/c1-37(2)23-26-17-9-10-18-27(26)29-21-30-28-19-11-12-20-32(28)41(33(30)22-31(29)37)36-39-34(24-13-5-3-6-14-24)38-35(40-36)25-15-7-4-8-16-25/h3-15,17-22,25H,16,23H2,1-2H3
• InChIKey: WNZGWLNFRJSEAU-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene?

The IUPAC name of 10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene (CID 137469096) is 10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene.

What is the SMILES notation for 10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene?

The canonical SMILES for 10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene is CC1(C)Cc2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5ccccc5)nc(C5C=CC=CC5)n4)c3cc21.

What is the InChIKey of 10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene?

The InChIKey is WNZGWLNFRJSEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4/c1-37(2)23-26-17-9-10-18-27(26)29-21-30-28-19-11-12-20-32(28)41(33(30)22-31(29)37)36-39-34(24-13-5-3-6-14-24)38-35(40-36)25-15-7-4-8-16-25/h3-15,17-22,25H,16,23H2,1-2H3.

What are the key properties of 10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene?

10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene has a molecular weight of 530.68 g/mol, XLogP of 8.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene is sourced from PubChem (CID 137469096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).