4-(1,2,3,4,4a,5a,8,9,9a,10a-decahydrophenoxazin-10-yl)-6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-[4-(1,2,3,4,4a,7,8,9b-octahydrodibenzothiophen-4-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]cyclohex-2-ene-1-carbonitrile

C52H76N6OS — CID 139549831

About 4-(1,2,3,4,4a,5a,8,9,9a,10a-decahydrophenoxazin-10-yl)-6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-[4-(1,2,3,4,4a,7,8,9b-octahydrodibenzothiophen-4-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]cyclohex-2-ene-1-carbonitrile

4-(1,2,3,4,4a,5a,8,9,9a,10a-decahydrophenoxazin-10-yl)-6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-[4-(1,2,3,4,4a,7,8,9b-octahydrodibenzothiophen-4-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]cyclohex-2-ene-1-carbonitrile (PubChem CID 139549831) has the molecular formula C52H76N6OS and a molecular weight of 833.29 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5a,8,9,9a,10a-decahydrophenoxazin-10-yl)-6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-[4-(1,2,3,4,4a,7,8,9b-octahydrodibenzothiophen-4-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]cyclohex-2-ene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-(1,2,3,4,4a,5a,8,9,9a,10a-decahydrophenoxazin-10-yl)-6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-[4-(1,2,3,4,4a,7,8,9b-octahydrodibenzothiophen-4-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]cyclohex-2-ene-1-carbonitrile
• PubChem CID: 139549831
• Molecular Formula: C52H76N6OS
• Molecular Weight: 833.29 g/mol
• Exact Mass: 832.58
• IUPAC Name: 4-(1,2,3,4,4a,5a,8,9,9a,10a-decahydrophenoxazin-10-yl)-6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-[4-(1,2,3,4,4a,7,8,9b-octahydrodibenzothiophen-4-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]cyclohex-2-ene-1-carbonitrile
• SMILES: N#CC1C=C(C2NC(C3CCCCC3)NC(C3CCCC4C5=CCCC=C5SC43)N2)C(N2C3CCC=CC3OC3CCCCC32)CC1N1C2CCCCC2C2CCCCC21
• InChI: InChI=1S/C52H76N6OS/c53-31-33-29-39(52-55-50(32-15-2-1-3-16-32)54-51(56-52)38-21-14-20-37-36-19-6-13-28-48(36)60-49(37)38)45(58-42-24-9-11-26-46(42)59-47-27-12-10-25-43(47)58)30-44(33)57-40-22-7-4-17-34(40)35-18-5-8-23-41(35)57/h11,19,26,28-29,32-35,37-38,40-47,49-52,54-56H,1-10,12-18,20-25,27,30H2
• InChIKey: DXHQYKAQRJUYMQ-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 75.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.29
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	3
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 4-(1,2,3,4,4a,5a,8,9,9a,10a-decahydrophenoxazin-10-yl)-6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-[4-(1,2,3,4,4a,7,8,9b-octahydrodibenzothiophen-4-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]cyclohex-2-ene-1-carbonitrile?

The IUPAC name of 4-(1,2,3,4,4a,5a,8,9,9a,10a-decahydrophenoxazin-10-yl)-6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-[4-(1,2,3,4,4a,7,8,9b-octahydrodibenzothiophen-4-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]cyclohex-2-ene-1-carbonitrile (CID 139549831) is 4-(1,2,3,4,4a,5a,8,9,9a,10a-decahydrophenoxazin-10-yl)-6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-[4-(1,2,3,4,4a,7,8,9b-octahydrodibenzothiophen-4-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]cyclohex-2-ene-1-carbonitrile.

What is the SMILES notation for 4-(1,2,3,4,4a,5a,8,9,9a,10a-decahydrophenoxazin-10-yl)-6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-[4-(1,2,3,4,4a,7,8,9b-octahydrodibenzothiophen-4-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]cyclohex-2-ene-1-carbonitrile?

The canonical SMILES for 4-(1,2,3,4,4a,5a,8,9,9a,10a-decahydrophenoxazin-10-yl)-6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-[4-(1,2,3,4,4a,7,8,9b-octahydrodibenzothiophen-4-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]cyclohex-2-ene-1-carbonitrile is N#CC1C=C(C2NC(C3CCCCC3)NC(C3CCCC4C5=CCCC=C5SC43)N2)C(N2C3CCC=CC3OC3CCCCC32)CC1N1C2CCCCC2C2CCCCC21.

What is the InChIKey of 4-(1,2,3,4,4a,5a,8,9,9a,10a-decahydrophenoxazin-10-yl)-6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-[4-(1,2,3,4,4a,7,8,9b-octahydrodibenzothiophen-4-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]cyclohex-2-ene-1-carbonitrile?

The InChIKey is DXHQYKAQRJUYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N6OS/c53-31-33-29-39(52-55-50(32-15-2-1-3-16-32)54-51(56-52)38-21-14-20-37-36-19-6-13-28-48(36)60-49(37)38)45(58-42-24-9-11-26-46(42)59-47-27-12-10-25-43(47)58)30-44(33)57-40-22-7-4-17-34(40)35-18-5-8-23-41(35)57/h11,19,26,28-29,32-35,37-38,40-47,49-52,54-56H,1-10,12-18,20-25,27,30H2.

What are the key properties of 4-(1,2,3,4,4a,5a,8,9,9a,10a-decahydrophenoxazin-10-yl)-6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-[4-(1,2,3,4,4a,7,8,9b-octahydrodibenzothiophen-4-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]cyclohex-2-ene-1-carbonitrile?

4-(1,2,3,4,4a,5a,8,9,9a,10a-decahydrophenoxazin-10-yl)-6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-[4-(1,2,3,4,4a,7,8,9b-octahydrodibenzothiophen-4-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]cyclohex-2-ene-1-carbonitrile has a molecular weight of 833.29 g/mol, XLogP of 9.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,2,3,4,4a,5a,8,9,9a,10a-decahydrophenoxazin-10-yl)-6-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-3-[4-(1,2,3,4,4a,7,8,9b-octahydrodibenzothiophen-4-yl)-6-cyclohexyl-1,3,5-triazinan-2-yl]cyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 139549831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).