3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine

C64H82N6S2 — CID 139304253

About 3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine

3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine (PubChem CID 139304253) has the molecular formula C64H82N6S2 and a molecular weight of 999.54 g/mol. Its IUPAC name is 3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine.

Molecular Properties

• Compound Name: 3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine
• PubChem CID: 139304253
• Molecular Formula: C64H82N6S2
• Molecular Weight: 999.54 g/mol
• Exact Mass: 998.60
• IUPAC Name: 3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine
• SMILES: CN1C(C2=CCC3SC4CCC=CC4C3=C2)N=C(C2C=C(N)C(N3c4ccccc4C4CCC5C(C6=C(CCCC6)N5C5CC=C6SC7C=CCCC7C6C5)C43)CC2)NC1C1CC=C(C2CCCCC2)CC1
• InChI: InChI=1S/C64H82N6S2/c1-68-63(40-25-23-39(24-26-40)38-13-3-2-4-14-38)66-62(67-64(68)42-28-33-58-49(35-42)45-16-7-11-21-56(45)71-58)41-27-31-54(51(65)36-41)70-52-19-9-5-15-44(52)47-30-32-55-60(61(47)70)48-18-6-10-20-53(48)69(55)43-29-34-59-50(37-43)46-17-8-12-22-57(46)72-59/h5,7,9,12,15-16,19,22-23,28,34-36,38,40-41,43,45-47,50,54-58,60-61,63-64H,2-4,6,8,10-11,13-14,17-18,20-21,24-27,29-33,37,65H2,1H3,(H,66,67)
• InChIKey: PIYAUYXXZNMKCH-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 60.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.54
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine?

The IUPAC name of 3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine (CID 139304253) is 3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine.

What is the SMILES notation for 3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine?

The canonical SMILES for 3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine is CN1C(C2=CCC3SC4CCC=CC4C3=C2)N=C(C2C=C(N)C(N3c4ccccc4C4CCC5C(C6=C(CCCC6)N5C5CC=C6SC7C=CCCC7C6C5)C43)CC2)NC1C1CC=C(C2CCCCC2)CC1.

What is the InChIKey of 3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine?

The InChIKey is PIYAUYXXZNMKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82N6S2/c1-68-63(40-25-23-39(24-26-40)38-13-3-2-4-14-38)66-62(67-64(68)42-28-33-58-49(35-42)45-16-7-11-21-56(45)71-58)41-27-31-54(51(65)36-41)70-52-19-9-5-15-44(52)47-30-32-55-60(61(47)70)48-18-6-10-20-53(48)69(55)43-29-34-59-50(37-43)46-17-8-12-22-57(46)72-59/h5,7,9,12,15-16,19,22-23,28,34-36,38,40-41,43,45-47,50,54-58,60-61,63-64H,2-4,6,8,10-11,13-14,17-18,20-21,24-27,29-33,37,65H2,1H3,(H,66,67).

What are the key properties of 3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine?

3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine has a molecular weight of 999.54 g/mol, XLogP of 13.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine is sourced from PubChem (CID 139304253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).