10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine

C52H75N5S2 — CID 139550381

IUPAC10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine
SMILESCC1CC(C2NC(C3=CCCCC3)NC(C3CC=C4SC5=CCCCC5C4C3)N2)C(N2C3=C(CCCC3)SC3C=CCCC32)CC1N1C2=C(CCCC2)C2CCCCC21
InChIInChI=1S/C52H75N5S2/c1-32-29-39(52-54-50(33-15-3-2-4-16-33)53-51(55-52)34-27-28-47-38(30-34)37-19-7-12-24-46(37)58-47)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/h13,15,24-25,28,32,34-35,37-40,42,44-45,48,50-55H,2-12,14,16-23,26-27,29-31H2,1H3
InChIKeyILNDLJIYBBRGLW-UHFFFAOYSA-N
MW834.34 g/mol
LogP12.00
Rot. Bonds5

About 10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine

10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine (PubChem CID 139550381) has the molecular formula C52H75N5S2 and a molecular weight of 834.34 g/mol. Its IUPAC name is 10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine.

Molecular Properties

Compound Name10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine
PubChem CID139550381
Molecular FormulaC52H75N5S2
Molecular Weight834.34 g/mol
Exact Mass833.55
IUPAC Name10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine
SMILESCC1CC(C2NC(C3=CCCCC3)NC(C3CC=C4SC5=CCCCC5C4C3)N2)C(N2C3=C(CCCC3)SC3C=CCCC32)CC1N1C2=C(CCCC2)C2CCCCC21
InChIInChI=1S/C52H75N5S2/c1-32-29-39(52-54-50(33-15-3-2-4-16-33)53-51(55-52)34-27-28-47-38(30-34)37-19-7-12-24-46(37)58-47)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/h13,15,24-25,28,32,34-35,37-40,42,44-45,48,50-55H,2-12,14,16-23,26-27,29-31H2,1H3
InChIKeyILNDLJIYBBRGLW-UHFFFAOYSA-N
XLogP12.00
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.34
LogP ≤ 512.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine?
The IUPAC name of 10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine (CID 139550381) is 10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine.
What is the SMILES notation for 10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine?
The canonical SMILES for 10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine is CC1CC(C2NC(C3=CCCCC3)NC(C3CC=C4SC5=CCCCC5C4C3)N2)C(N2C3=C(CCCC3)SC3C=CCCC32)CC1N1C2=C(CCCC2)C2CCCCC21.
What is the InChIKey of 10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine?
The InChIKey is ILNDLJIYBBRGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H75N5S2/c1-32-29-39(52-54-50(33-15-3-2-4-16-33)53-51(55-52)34-27-28-47-38(30-34)37-19-7-12-24-46(37)58-47)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/h13,15,24-25,28,32,34-35,37-40,42,44-45,48,50-55H,2-12,14,16-23,26-27,29-31H2,1H3.
What are the key properties of 10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine?
10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine has a molecular weight of 834.34 g/mol, XLogP of 12.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-(1,2,3,4,4a,5,6,7,8,9a-decahydrocarbazol-9-yl)-2-[4-(1,2,3,7,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-6-(cyclohexen-1-yl)-1,3,5-triazinan-2-yl]-4-methylcyclohexyl]-1,2,3,4,5a,8,9,9a-octahydrophenothiazine is sourced from PubChem (CID 139550381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).