10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene

C46H34N4 — CID 163960574

About 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene (PubChem CID 163960574) has the molecular formula C46H34N4 and a molecular weight of 642.81 g/mol. Its IUPAC name is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene.

Molecular Properties

• Compound Name: 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
• PubChem CID: 163960574
• Molecular Formula: C46H34N4
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.28
• IUPAC Name: 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
• SMILES: CC1C=CC(c2ccc3c(c2)-c2ccccc2-c2ccccc2N3c2ccccc2)=CC1c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C46H34N4/c1-31-25-26-34(29-40(31)46-48-44(32-15-5-2-6-16-32)47-45(49-46)33-17-7-3-8-18-33)35-27-28-43-41(30-35)38-22-12-11-21-37(38)39-23-13-14-24-42(39)50(43)36-19-9-4-10-20-36/h2-31,40H,1H3
• InChIKey: SHBLRWPQPAASRN-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

The IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene (CID 163960574) is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene.

What is the SMILES notation for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

The canonical SMILES for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene is CC1C=CC(c2ccc3c(c2)-c2ccccc2-c2ccccc2N3c2ccccc2)=CC1c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

The InChIKey is SHBLRWPQPAASRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4/c1-31-25-26-34(29-40(31)46-48-44(32-15-5-2-6-16-32)47-45(49-46)33-17-7-3-8-18-33)35-27-28-43-41(30-35)38-22-12-11-21-37(38)39-23-13-14-24-42(39)50(43)36-19-9-4-10-20-36/h2-31,40H,1H3.

What are the key properties of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene has a molecular weight of 642.81 g/mol, XLogP of 11.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-methylcyclohexa-1,5-dien-1-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene is sourced from PubChem (CID 163960574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).