14-[5-(3-cyclohexa-1,3-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15,17-heptaene

C58H54N4S — CID 167149408

About 14-[5-(3-cyclohexa-1,3-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15,17-heptaene

14-[5-(3-cyclohexa-1,3-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15,17-heptaene (PubChem CID 167149408) has the molecular formula C58H54N4S and a molecular weight of 839.16 g/mol. Its IUPAC name is 14-[5-(3-cyclohexa-1,3-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15,17-heptaene.

Molecular Properties

• Compound Name: 14-[5-(3-cyclohexa-1,3-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15,17-heptaene
• PubChem CID: 167149408
• Molecular Formula: C58H54N4S
• Molecular Weight: 839.16 g/mol
• Exact Mass: 838.41
• IUPAC Name: 14-[5-(3-cyclohexa-1,3-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15,17-heptaene
• SMILES: C1=CCCC(C2=CCC(C3CC=CCC3)C(C3CC4CC3C(c3nc(C5=CC=CCC5)nc(-c5ccccc5)n3)=C4N3C4=CC=CCC4c4c3ccc3sc5c(c43)C=CCC5)=C2)=C1
• InChI: InChI=1S/C58H54N4S/c1-5-17-36(18-6-1)40-29-30-42(37-19-7-2-8-20-37)45(33-40)46-34-41-35-47(46)54(58-60-56(38-21-9-3-10-22-38)59-57(61-58)39-23-11-4-12-24-39)55(41)62-48-27-15-13-25-43(48)52-49(62)31-32-51-53(52)44-26-14-16-28-50(44)63-51/h1-5,7,9-11,13-15,17,21-23,26-27,29,31-33,37,41-43,46-47H,6,8,12,16,18-20,24-25,28,30,34-35H2
• InChIKey: RYSZEOVEHSIZQA-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 41.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.16
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[5-(3-cyclohexa-1,3-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15,17-heptaene?

The IUPAC name of 14-[5-(3-cyclohexa-1,3-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15,17-heptaene (CID 167149408) is 14-[5-(3-cyclohexa-1,3-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15,17-heptaene.

What is the SMILES notation for 14-[5-(3-cyclohexa-1,3-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15,17-heptaene?

The canonical SMILES for 14-[5-(3-cyclohexa-1,3-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15,17-heptaene is C1=CCCC(C2=CCC(C3CC=CCC3)C(C3CC4CC3C(c3nc(C5=CC=CCC5)nc(-c5ccccc5)n3)=C4N3C4=CC=CCC4c4c3ccc3sc5c(c43)C=CCC5)=C2)=C1.

What is the InChIKey of 14-[5-(3-cyclohexa-1,3-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15,17-heptaene?

The InChIKey is RYSZEOVEHSIZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54N4S/c1-5-17-36(18-6-1)40-29-30-42(37-19-7-2-8-20-37)45(33-40)46-34-41-35-47(46)54(58-60-56(38-21-9-3-10-22-38)59-57(61-58)39-23-11-4-12-24-39)55(41)62-48-27-15-13-25-43(48)52-49(62)31-32-51-53(52)44-26-14-16-28-50(44)63-51/h1-5,7,9-11,13-15,17,21-23,26-27,29,31-33,37,41-43,46-47H,6,8,12,16,18-20,24-25,28,30,34-35H2.

What are the key properties of 14-[5-(3-cyclohexa-1,3-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15,17-heptaene?

14-[5-(3-cyclohexa-1,3-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15,17-heptaene has a molecular weight of 839.16 g/mol, XLogP of 14.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[5-(3-cyclohexa-1,3-dien-1-yl-6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,11,15,17-heptaene is sourced from PubChem (CID 167149408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).