4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C51H70N7PS2 — CID 160886456

About 4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 160886456) has the molecular formula C51H70N7PS2 and a molecular weight of 876.28 g/mol. Its IUPAC name is 4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

• Compound Name: 4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
• PubChem CID: 160886456
• Molecular Formula: C51H70N7PS2
• Molecular Weight: 876.28 g/mol
• Exact Mass: 875.49
• IUPAC Name: 4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
• SMILES: C.CCN(CCc1ccccc1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CP.c1ccc(CCCC2CCC(Nc3ncnc4sc5c(c34)CCC5)CC2)cc1
• InChI: InChI=1S/C25H32N4S.C24H29N3S.CH5P.CH4/c1-2-29(16-15-18-7-4-3-5-8-18)20-13-11-19(12-14-20)28-24-23-21-9-6-10-22(21)30-25(23)27-17-26-24;1-2-6-17(7-3-1)8-4-9-18-12-14-19(15-13-18)27-23-22-20-10-5-11-21(20)28-24(22)26-16-25-23;1-2;/h3-5,7-8,17,19-20H,2,6,9-16H2,1H3,(H,26,27,28);1-3,6-7,16,18-19H,4-5,8-15H2,(H,25,26,27);2H2,1H3;1H4
• InChIKey: SNRUWEYPVGJCAK-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 78.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.28
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?

The IUPAC name of 4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 160886456) is 4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

What is the SMILES notation for 4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?

The canonical SMILES for 4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is C.CCN(CCc1ccccc1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CP.c1ccc(CCCC2CCC(Nc3ncnc4sc5c(c34)CCC5)CC2)cc1.

What is the InChIKey of 4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?

The InChIKey is SNRUWEYPVGJCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4S.C24H29N3S.CH5P.CH4/c1-2-29(16-15-18-7-4-3-5-8-18)20-13-11-19(12-14-20)28-24-23-21-9-6-10-22(21)30-25(23)27-17-26-24;1-2-6-17(7-3-1)8-4-9-18-12-14-19(15-13-18)27-23-22-20-10-5-11-21(20)28-24(22)26-16-25-23;1-2;/h3-5,7-8,17,19-20H,2,6,9-16H2,1H3,(H,26,27,28);1-3,6-7,16,18-19H,4-5,8-15H2,(H,25,26,27);2H2,1H3;1H4.

What are the key properties of 4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?

4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 876.28 g/mol, XLogP of 12.77, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 160886456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).