N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine

C68H117N5S — CID 140888623

About N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine

N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine (PubChem CID 140888623) has the molecular formula C68H117N5S and a molecular weight of 1036.79 g/mol. Its IUPAC name is N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine.

Molecular Properties

• Compound Name: N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine
• PubChem CID: 140888623
• Molecular Formula: C68H117N5S
• Molecular Weight: 1036.79 g/mol
• Exact Mass: 1035.90
• IUPAC Name: N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine
• SMILES: C1CCC(C2NSC(C3CCC(C4CCC(N5C6CCC(C7CCC(N(C8CCCCC8)C8CCCCC8)CC7)CC6C6CC(C7CCC(N(C8CCCCC8)C8CCCCC8)CC7)CCC65)CC4)CC3)N2)CC1
• InChI: InChI=1S/C68H117N5S/c1-6-16-52(17-7-1)67-69-68(74-70-67)53-28-26-48(27-29-53)49-30-42-62(43-31-49)73-65-44-36-54(50-32-38-60(39-33-50)71(56-18-8-2-9-19-56)57-20-10-3-11-21-57)46-63(65)64-47-55(37-45-66(64)73)51-34-40-61(41-35-51)72(58-22-12-4-13-23-58)59-24-14-5-15-25-59/h48-70H,1-47H2
• InChIKey: PFVMNZIMFNMHRR-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 33.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.79
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine?

The IUPAC name of N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine (CID 140888623) is N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine.

What is the SMILES notation for N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine?

The canonical SMILES for N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine is C1CCC(C2NSC(C3CCC(C4CCC(N5C6CCC(C7CCC(N(C8CCCCC8)C8CCCCC8)CC7)CC6C6CC(C7CCC(N(C8CCCCC8)C8CCCCC8)CC7)CCC65)CC4)CC3)N2)CC1.

What is the InChIKey of N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine?

The InChIKey is PFVMNZIMFNMHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H117N5S/c1-6-16-52(17-7-1)67-69-68(74-70-67)53-28-26-48(27-29-53)49-30-42-62(43-31-49)73-65-44-36-54(50-32-38-60(39-33-50)71(56-18-8-2-9-19-56)57-20-10-3-11-21-57)46-63(65)64-47-55(37-45-66(64)73)51-34-40-61(41-35-51)72(58-22-12-4-13-23-58)59-24-14-5-15-25-59/h48-70H,1-47H2.

What are the key properties of N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine?

N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine has a molecular weight of 1036.79 g/mol, XLogP of 17.36, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine is sourced from PubChem (CID 140888623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).