9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole

C53H83N4+ — CID 163578737

About 9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole

9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole (PubChem CID 163578737) has the molecular formula C53H83N4+ and a molecular weight of 776.27 g/mol. Its IUPAC name is 9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole.

Molecular Properties

• Compound Name: 9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole
• PubChem CID: 163578737
• Molecular Formula: C53H83N4+
• Molecular Weight: 776.27 g/mol
• Exact Mass: 775.66
• IUPAC Name: 9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole
• SMILES: CC1C(C2CC=C3C(C2)C2CCCCC2N3C2CCCC3C=CCCC32)CCC2C1C1CCCCC1N2C1C=C(C2NC3CCCC3C(C3CCCCC3)[NH2+]2)CC1
• InChI: InChI=1S/C53H82N4/c1-33-39(36-26-29-49-44(32-36)41-18-7-9-22-47(41)57(49)46-24-11-16-34-13-5-6-17-40(34)46)28-30-50-51(33)43-19-8-10-23-48(43)56(50)38-27-25-37(31-38)53-54-45-21-12-20-42(45)52(55-53)35-14-3-2-4-15-35/h5,13,29,31,33-36,38-48,50-55H,2-4,6-12,14-28,30,32H2,1H3/p+1
• InChIKey: GFSXMNOESQJLOL-UHFFFAOYSA-O
• XLogP: 10.51
• TPSA: 35.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.27
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole?

The IUPAC name of 9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole (CID 163578737) is 9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole.

What is the SMILES notation for 9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole?

The canonical SMILES for 9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole is CC1C(C2CC=C3C(C2)C2CCCCC2N3C2CCCC3C=CCCC32)CCC2C1C1CCCCC1N2C1C=C(C2NC3CCCC3C(C3CCCCC3)[NH2+]2)CC1.

What is the InChIKey of 9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole?

The InChIKey is GFSXMNOESQJLOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H82N4/c1-33-39(36-26-29-49-44(32-36)41-18-7-9-22-47(41)57(49)46-24-11-16-34-13-5-6-17-40(34)46)28-30-50-51(33)43-19-8-10-23-48(43)56(50)38-27-25-37(31-38)53-54-45-21-12-20-42(45)52(55-53)35-14-3-2-4-15-35/h5,13,29,31,33-36,38-48,50-55H,2-4,6-12,14-28,30,32H2,1H3/p+1.

What are the key properties of 9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole?

9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole has a molecular weight of 776.27 g/mol, XLogP of 10.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole is sourced from PubChem (CID 163578737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).