14-[(1Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,5-dien-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C51H38N4S — CID 167401198

About 14-[(1Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,5-dien-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[(1Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,5-dien-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 167401198) has the molecular formula C51H38N4S and a molecular weight of 738.96 g/mol. Its IUPAC name is 14-[(1Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,5-dien-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[(1Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,5-dien-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 167401198
• Molecular Formula: C51H38N4S
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.28
• IUPAC Name: 14-[(1Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,5-dien-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: C=C(CC(/C(=C/C1=CCCC=C1)n1c2ccccc2c2c3c(ccc21)sc1ccccc13)c1ccccc1)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C51H38N4S/c1-34(49-52-50(37-22-10-4-11-23-37)54-51(53-49)38-24-12-5-13-25-38)32-41(36-20-8-3-9-21-36)44(33-35-18-6-2-7-19-35)55-42-28-16-14-26-39(42)47-43(55)30-31-46-48(47)40-27-15-17-29-45(40)56-46/h3-6,8-31,33,41H,1-2,7,32H2/b44-33-
• InChIKey: PYVSWRQTGSGECI-SWYSEXKRSA-N
• XLogP: 13.69
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-[(1Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,5-dien-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-[(1Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,5-dien-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 167401198) is 14-[(1Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,5-dien-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-[(1Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,5-dien-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-[(1Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,5-dien-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is C=C(CC(/C(=C/C1=CCCC=C1)n1c2ccccc2c2c3c(ccc21)sc1ccccc13)c1ccccc1)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 14-[(1Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,5-dien-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is PYVSWRQTGSGECI-SWYSEXKRSA-N. The full InChI is InChI=1S/C51H38N4S/c1-34(49-52-50(37-22-10-4-11-23-37)54-51(53-49)38-24-12-5-13-25-38)32-41(36-20-8-3-9-21-36)44(33-35-18-6-2-7-19-35)55-42-28-16-14-26-39(42)47-43(55)30-31-46-48(47)40-27-15-17-29-45(40)56-46/h3-6,8-31,33,41H,1-2,7,32H2/b44-33-.

What are the key properties of 14-[(1Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,5-dien-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-[(1Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,5-dien-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 738.96 g/mol, XLogP of 13.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(1Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,5-dien-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 167401198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).