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

C42H30N4S — CID 148941843

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

14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 148941843) has the molecular formula C42H30N4S and a molecular weight of 622.80 g/mol. Its IUPAC name is 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• PubChem CID: 148941843
• Molecular Formula: C42H30N4S
• Molecular Weight: 622.80 g/mol
• Exact Mass: 622.22
• IUPAC Name: 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[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(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c2cc3sc4ccccc4c3cc21
• InChI: InChI=1S/C42H30N4S/c1-42(2)33-21-10-11-22-35(33)46(36-26-38-32(25-34(36)42)31-20-9-12-23-37(31)47-38)30-19-13-18-29(24-30)41-44-39(27-14-5-3-6-15-27)43-40(45-41)28-16-7-4-8-17-28/h3-26H,1-2H3
• InChIKey: POBGRNJOLIUWQD-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 41.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.80
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 148941843) is 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[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(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c2cc3sc4ccccc4c3cc21.

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

The InChIKey is POBGRNJOLIUWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4S/c1-42(2)33-21-10-11-22-35(33)46(36-26-38-32(25-34(36)42)31-20-9-12-23-37(31)47-38)30-19-13-18-29(24-30)41-44-39(27-14-5-3-6-15-27)43-40(45-41)28-16-7-4-8-17-28/h3-26H,1-2H3.

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

14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[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 622.80 g/mol, XLogP of 11.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[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 148941843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).