3-[2-(4,4a,6,7,8,9-hexahydrodibenzothiophen-2-yl)-4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(5-cyclohexa-2,4-dien-1-yl-4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-c]carbazol-12-yl)cyclohexen-1-amine

C51H64N6S — CID 139304242

About 3-[2-(4,4a,6,7,8,9-hexahydrodibenzothiophen-2-yl)-4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(5-cyclohexa-2,4-dien-1-yl-4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-c]carbazol-12-yl)cyclohexen-1-amine

3-[2-(4,4a,6,7,8,9-hexahydrodibenzothiophen-2-yl)-4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(5-cyclohexa-2,4-dien-1-yl-4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-c]carbazol-12-yl)cyclohexen-1-amine (PubChem CID 139304242) has the molecular formula C51H64N6S and a molecular weight of 793.18 g/mol. Its IUPAC name is 3-[2-(4,4a,6,7,8,9-hexahydrodibenzothiophen-2-yl)-4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(5-cyclohexa-2,4-dien-1-yl-4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-c]carbazol-12-yl)cyclohexen-1-amine.

Molecular Properties

• Compound Name: 3-[2-(4,4a,6,7,8,9-hexahydrodibenzothiophen-2-yl)-4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(5-cyclohexa-2,4-dien-1-yl-4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-c]carbazol-12-yl)cyclohexen-1-amine
• PubChem CID: 139304242
• Molecular Formula: C51H64N6S
• Molecular Weight: 793.18 g/mol
• Exact Mass: 792.49
• IUPAC Name: 3-[2-(4,4a,6,7,8,9-hexahydrodibenzothiophen-2-yl)-4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(5-cyclohexa-2,4-dien-1-yl-4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-c]carbazol-12-yl)cyclohexen-1-amine
• SMILES: NC1=CC(C2=NC(C3=CC=CCC3)NC(C3=CCC4SC5=C(CCCC5)C4=C3)N2)CCC1N1C2CCCCC2C2CCC3C(C4C=CC=CC4N3C3C=CC=CC3)C21
• InChI: InChI=1S/C51H64N6S/c52-40-30-33(51-54-49(31-13-3-1-4-14-31)53-50(55-51)32-24-28-46-39(29-32)36-18-9-12-22-45(36)58-46)23-26-43(40)57-41-20-10-7-17-35(41)37-25-27-44-47(48(37)57)38-19-8-11-21-42(38)56(44)34-15-5-2-6-16-34/h1-3,5-6,8,11,13,15,19,21,24,29-30,33-35,37-38,41-44,46-50,53H,4,7,9-10,12,14,16-18,20,22-23,25-28,52H2,(H,54,55)
• InChIKey: BPQRZUXYCUPEKW-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 68.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.18
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4a,6,7,8,9-hexahydrodibenzothiophen-2-yl)-4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(5-cyclohexa-2,4-dien-1-yl-4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-c]carbazol-12-yl)cyclohexen-1-amine?

The IUPAC name of 3-[2-(4,4a,6,7,8,9-hexahydrodibenzothiophen-2-yl)-4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(5-cyclohexa-2,4-dien-1-yl-4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-c]carbazol-12-yl)cyclohexen-1-amine (CID 139304242) is 3-[2-(4,4a,6,7,8,9-hexahydrodibenzothiophen-2-yl)-4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(5-cyclohexa-2,4-dien-1-yl-4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-c]carbazol-12-yl)cyclohexen-1-amine.

What is the SMILES notation for 3-[2-(4,4a,6,7,8,9-hexahydrodibenzothiophen-2-yl)-4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(5-cyclohexa-2,4-dien-1-yl-4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-c]carbazol-12-yl)cyclohexen-1-amine?

The canonical SMILES for 3-[2-(4,4a,6,7,8,9-hexahydrodibenzothiophen-2-yl)-4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(5-cyclohexa-2,4-dien-1-yl-4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-c]carbazol-12-yl)cyclohexen-1-amine is NC1=CC(C2=NC(C3=CC=CCC3)NC(C3=CCC4SC5=C(CCCC5)C4=C3)N2)CCC1N1C2CCCCC2C2CCC3C(C4C=CC=CC4N3C3C=CC=CC3)C21.

What is the InChIKey of 3-[2-(4,4a,6,7,8,9-hexahydrodibenzothiophen-2-yl)-4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(5-cyclohexa-2,4-dien-1-yl-4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-c]carbazol-12-yl)cyclohexen-1-amine?

The InChIKey is BPQRZUXYCUPEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64N6S/c52-40-30-33(51-54-49(31-13-3-1-4-14-31)53-50(55-51)32-24-28-46-39(29-32)36-18-9-12-22-45(36)58-46)23-26-43(40)57-41-20-10-7-17-35(41)37-25-27-44-47(48(37)57)38-19-8-11-21-42(38)56(44)34-15-5-2-6-16-34/h1-3,5-6,8,11,13,15,19,21,24,29-30,33-35,37-38,41-44,46-50,53H,4,7,9-10,12,14,16-18,20,22-23,25-28,52H2,(H,54,55).

What are the key properties of 3-[2-(4,4a,6,7,8,9-hexahydrodibenzothiophen-2-yl)-4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(5-cyclohexa-2,4-dien-1-yl-4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-c]carbazol-12-yl)cyclohexen-1-amine?

3-[2-(4,4a,6,7,8,9-hexahydrodibenzothiophen-2-yl)-4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(5-cyclohexa-2,4-dien-1-yl-4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-c]carbazol-12-yl)cyclohexen-1-amine has a molecular weight of 793.18 g/mol, XLogP of 9.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4,4a,6,7,8,9-hexahydrodibenzothiophen-2-yl)-4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(5-cyclohexa-2,4-dien-1-yl-4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-tetradecahydroindolo[3,2-c]carbazol-12-yl)cyclohexen-1-amine is sourced from PubChem (CID 139304242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).