10-[2-[4-(1,2,3,5a,6,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]-5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-methylcyclohex-2-en-1-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine

C52H81N5OS — CID 139550537

About 10-[2-[4-(1,2,3,5a,6,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]-5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-methylcyclohex-2-en-1-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine

10-[2-[4-(1,2,3,5a,6,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]-5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-methylcyclohex-2-en-1-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine (PubChem CID 139550537) has the molecular formula C52H81N5OS and a molecular weight of 824.32 g/mol. Its IUPAC name is 10-[2-[4-(1,2,3,5a,6,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]-5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-methylcyclohex-2-en-1-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine.

Molecular Properties

• Compound Name: 10-[2-[4-(1,2,3,5a,6,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]-5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-methylcyclohex-2-en-1-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
• PubChem CID: 139550537
• Molecular Formula: C52H81N5OS
• Molecular Weight: 824.32 g/mol
• Exact Mass: 823.62
• IUPAC Name: 10-[2-[4-(1,2,3,5a,6,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]-5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-methylcyclohex-2-en-1-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
• SMILES: CC1C=C(C2NC(C3C=C4OC5CCCCC5C4CC3)NC(C3CCCCC3)N2)C(N2C3CCCCC3SC3CCCCC32)CC1N1C2=C(CCCC2)C2CCCCC21
• InChI: InChI=1S/C52H81N5OS/c1-32-29-39(52-54-50(33-15-3-2-4-16-33)53-51(55-52)34-27-28-38-37-19-7-12-24-46(37)58-47(38)30-34)45(57-42-22-10-13-25-48(42)59-49-26-14-11-23-43(49)57)31-44(32)56-40-20-8-5-17-35(40)36-18-6-9-21-41(36)56/h29-30,32-35,37-38,40,42-46,48-55H,2-28,31H2,1H3
• InChIKey: CCGKWMHJWPVVEP-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 51.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.32
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	3
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 10-[2-[4-(1,2,3,5a,6,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]-5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-methylcyclohex-2-en-1-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine?

The IUPAC name of 10-[2-[4-(1,2,3,5a,6,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]-5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-methylcyclohex-2-en-1-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine (CID 139550537) is 10-[2-[4-(1,2,3,5a,6,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]-5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-methylcyclohex-2-en-1-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine.

What is the SMILES notation for 10-[2-[4-(1,2,3,5a,6,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]-5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-methylcyclohex-2-en-1-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine?

The canonical SMILES for 10-[2-[4-(1,2,3,5a,6,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]-5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-methylcyclohex-2-en-1-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine is CC1C=C(C2NC(C3C=C4OC5CCCCC5C4CC3)NC(C3CCCCC3)N2)C(N2C3CCCCC3SC3CCCCC32)CC1N1C2=C(CCCC2)C2CCCCC21.

What is the InChIKey of 10-[2-[4-(1,2,3,5a,6,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]-5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-methylcyclohex-2-en-1-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine?

The InChIKey is CCGKWMHJWPVVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H81N5OS/c1-32-29-39(52-54-50(33-15-3-2-4-16-33)53-51(55-52)34-27-28-38-37-19-7-12-24-46(37)58-47(38)30-34)45(57-42-22-10-13-25-48(42)59-49-26-14-11-23-43(49)57)31-44(32)56-40-20-8-5-17-35(40)36-18-6-9-21-41(36)56/h29-30,32-35,37-38,40,42-46,48-55H,2-28,31H2,1H3.

What are the key properties of 10-[2-[4-(1,2,3,5a,6,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]-5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-methylcyclohex-2-en-1-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine?

10-[2-[4-(1,2,3,5a,6,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]-5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-methylcyclohex-2-en-1-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine has a molecular weight of 824.32 g/mol, XLogP of 10.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[4-(1,2,3,5a,6,7,8,9,9a,9b-decahydrodibenzofuran-3-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]-5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-4-methylcyclohex-2-en-1-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine is sourced from PubChem (CID 139550537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).