5-[4-(1,2,4a,5a,6,9b-hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine

C57H64N6S — CID 139304243

About 5-[4-(1,2,4a,5a,6,9b-hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine

5-[4-(1,2,4a,5a,6,9b-hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine (PubChem CID 139304243) has the molecular formula C57H64N6S and a molecular weight of 865.25 g/mol. Its IUPAC name is 5-[4-(1,2,4a,5a,6,9b-hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

• Compound Name: 5-[4-(1,2,4a,5a,6,9b-hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine
• PubChem CID: 139304243
• Molecular Formula: C57H64N6S
• Molecular Weight: 865.25 g/mol
• Exact Mass: 864.49
• IUPAC Name: 5-[4-(1,2,4a,5a,6,9b-hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine
• SMILES: NC1=CCC(N2C3=C(CCC4C3C3=C(CCCC3)N4C3=CCCC=C3)C3C=CC=CC32)C(C2=NC(C3C=CC4SC5CC=CC=C5C4C3)N=C(C3CC=CC=C3C3CC=CCC3)N2)=C1
• InChI: InChI=1S/C57H64N6S/c58-37-28-30-49(63-47-24-12-9-20-40(47)42-29-31-50-53(54(42)63)44-23-10-13-25-48(44)62(50)38-17-5-2-6-18-38)46(34-37)57-60-55(36-27-32-52-45(33-36)41-21-11-14-26-51(41)64-52)59-56(61-57)43-22-8-7-19-39(43)35-15-3-1-4-16-35/h1,3,5,7-9,11-12,14,17-21,24,27-28,32,34-36,40,43,45,47,49-53,55H,2,4,6,10,13,15-16,22-23,25-26,29-31,33,58H2,(H,59,60,61)
• InChIKey: NBIZERYUPWNHSY-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 69.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.25
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2,4a,5a,6,9b-hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine?

The IUPAC name of 5-[4-(1,2,4a,5a,6,9b-hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine (CID 139304243) is 5-[4-(1,2,4a,5a,6,9b-hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine.

What is the SMILES notation for 5-[4-(1,2,4a,5a,6,9b-hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine?

The canonical SMILES for 5-[4-(1,2,4a,5a,6,9b-hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine is NC1=CCC(N2C3=C(CCC4C3C3=C(CCCC3)N4C3=CCCC=C3)C3C=CC=CC32)C(C2=NC(C3C=CC4SC5CC=CC=C5C4C3)N=C(C3CC=CC=C3C3CC=CCC3)N2)=C1.

What is the InChIKey of 5-[4-(1,2,4a,5a,6,9b-hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine?

The InChIKey is NBIZERYUPWNHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64N6S/c58-37-28-30-49(63-47-24-12-9-20-40(47)42-29-31-50-53(54(42)63)44-23-10-13-25-48(44)62(50)38-17-5-2-6-18-38)46(34-37)57-60-55(36-27-32-52-45(33-36)41-21-11-14-26-51(41)64-52)59-56(61-57)43-22-8-7-19-39(43)35-15-3-1-4-16-35/h1,3,5,7-9,11-12,14,17-21,24,27-28,32,34-36,40,43,45,47,49-53,55H,2,4,6,10,13,15-16,22-23,25-26,29-31,33,58H2,(H,59,60,61).

What are the key properties of 5-[4-(1,2,4a,5a,6,9b-hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine?

5-[4-(1,2,4a,5a,6,9b-hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine has a molecular weight of 865.25 g/mol, XLogP of 11.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,2,4a,5a,6,9b-hexahydrodibenzothiophen-2-yl)-6-(2-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-4-(5-cyclohexa-1,5-dien-1-yl-1,2,3,4,5a,6,7,7b,11a,12b-decahydroindolo[3,2-a]carbazol-12-yl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 139304243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).