14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene

C57H56N4S — CID 155300059

About 14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene

14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene (PubChem CID 155300059) has the molecular formula C57H56N4S and a molecular weight of 829.17 g/mol. Its IUPAC name is 14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene.

Molecular Properties

• Compound Name: 14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene
• PubChem CID: 155300059
• Molecular Formula: C57H56N4S
• Molecular Weight: 829.17 g/mol
• Exact Mass: 828.42
• IUPAC Name: 14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene
• SMILES: C1=CCCC(C2=CCC(C3CCCCC3)C(C3=CC(c4nc(C5=CC=CCC5)nc(-c5ccccc5)n4)=C(N4C5=CC=CCC5C5=C4CCc4sc6c(c45)C=CCC6)CC3)=C2)=C1
• InChI: InChI=1S/C57H56N4S/c1-5-17-37(18-6-1)41-29-31-43(38-19-7-2-8-20-38)46(35-41)42-30-32-49(47(36-42)57-59-55(39-21-9-3-10-22-39)58-56(60-57)40-23-11-4-12-24-40)61-48-27-15-13-25-44(48)53-50(61)33-34-52-54(53)45-26-14-16-28-51(45)62-52/h1,3-5,9-11,13-15,17,21-23,26-27,29,35-36,38,43-44H,2,6-8,12,16,18-20,24-25,28,30-34H2
• InChIKey: HIEMEVLTFBFOTQ-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 41.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.17
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene?

The IUPAC name of 14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene (CID 155300059) is 14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene.

What is the SMILES notation for 14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene?

The canonical SMILES for 14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene is C1=CCCC(C2=CCC(C3CCCCC3)C(C3=CC(c4nc(C5=CC=CCC5)nc(-c5ccccc5)n4)=C(N4C5=CC=CCC5C5=C4CCc4sc6c(c45)C=CCC6)CC3)=C2)=C1.

What is the InChIKey of 14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene?

The InChIKey is HIEMEVLTFBFOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56N4S/c1-5-17-37(18-6-1)41-29-31-43(38-19-7-2-8-20-38)46(35-41)42-30-32-49(47(36-42)57-59-55(39-21-9-3-10-22-39)58-56(60-57)40-23-11-4-12-24-40)61-48-27-15-13-25-44(48)53-50(61)33-34-52-54(53)45-26-14-16-28-51(45)62-52/h1,3-5,9-11,13-15,17,21-23,26-27,29,35-36,38,43-44H,2,6-8,12,16,18-20,24-25,28,30-34H2.

What are the key properties of 14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene?

14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene has a molecular weight of 829.17 g/mol, XLogP of 14.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene is sourced from PubChem (CID 155300059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).