4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole

C65H70N4S — CID 155299698

About 4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole

4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole (PubChem CID 155299698) has the molecular formula C65H70N4S and a molecular weight of 939.37 g/mol. Its IUPAC name is 4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 155299698
• Molecular Formula: C65H70N4S
• Molecular Weight: 939.37 g/mol
• Exact Mass: 938.53
• IUPAC Name: 4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole
• SMILES: CC1(C2=NC(C3=CC=CCC3)N=C(c3cc(C4=CC=C(C5C=CCCC5)C(C5=CC=CCC5)C4)ccc3-c3cccc4c3SC3=CC5C6CC=CC=C6N(C6CCCCC6)C5CC34C)N2)C=CC=CC1
• InChI: InChI=1S/C65H70N4S/c1-64(37-18-7-19-38-64)63-67-61(45-25-12-5-13-26-45)66-62(68-63)55-40-47(46-33-35-49(43-21-8-3-9-22-43)53(39-46)44-23-10-4-11-24-44)34-36-50(55)52-30-20-31-56-60(52)70-59-41-54-51-29-16-17-32-57(51)69(48-27-14-6-15-28-48)58(54)42-65(56,59)2/h4-5,7-8,10,12,16-21,23,25,30-37,40-41,43,48,51,53-54,58,61H,3,6,9,11,13-15,22,24,26-29,38-39,42H2,1-2H3,(H,66,67,68)
• InChIKey: UWOLBXZADATVBF-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 39.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.37
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	1
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 4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole (CID 155299698) is 4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole is CC1(C2=NC(C3=CC=CCC3)N=C(c3cc(C4=CC=C(C5C=CCCC5)C(C5=CC=CCC5)C4)ccc3-c3cccc4c3SC3=CC5C6CC=CC=C6N(C6CCCCC6)C5CC34C)N2)C=CC=CC1.

What is the InChIKey of 4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole?

The InChIKey is UWOLBXZADATVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H70N4S/c1-64(37-18-7-19-38-64)63-67-61(45-25-12-5-13-26-45)66-62(68-63)55-40-47(46-33-35-49(43-21-8-3-9-22-43)53(39-46)44-23-10-4-11-24-44)34-36-50(55)52-30-20-31-56-60(52)70-59-41-54-51-29-16-17-32-57(51)69(48-27-14-6-15-28-48)58(54)42-65(56,59)2/h4-5,7-8,10,12,16-21,23,25,30-37,40-41,43,48,51,53-54,58,61H,3,6,9,11,13-15,22,24,26-29,38-39,42H2,1-2H3,(H,66,67,68).

What are the key properties of 4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole?

4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 939.37 g/mol, XLogP of 15.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-cyclohexa-1,3-dien-1-yl-4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[4-cyclohexa-1,3-dien-1-yl-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-11-cyclohexyl-12a-methyl-6b,7,11a,12-tetrahydro-6aH-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 155299698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).