9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole

C58H67N5 — CID 163680484

About 9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole

9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole (PubChem CID 163680484) has the molecular formula C58H67N5 and a molecular weight of 834.21 g/mol. Its IUPAC name is 9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole.

Molecular Properties

• Compound Name: 9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole
• PubChem CID: 163680484
• Molecular Formula: C58H67N5
• Molecular Weight: 834.21 g/mol
• Exact Mass: 833.54
• IUPAC Name: 9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole
• SMILES: C1=CCCC(C2=CC(C3C=CC=CC3)NC(N3C4=C(C=CCC4)C4CC(N5C6=C(CCCC6)C6C=C(C7=CC8C(C=C7)C7CCCCC7N8c7ccccc7)C=CC65)CCC43)N2)=C1
• InChI: InChI=1S/C58H67N5/c1-4-16-38(17-5-1)50-37-51(39-18-6-2-7-19-39)60-58(59-50)63-54-27-15-12-24-46(54)49-36-43(30-33-56(49)63)62-53-26-14-11-23-45(53)48-34-40(29-32-55(48)62)41-28-31-47-44-22-10-13-25-52(44)61(57(47)35-41)42-20-8-3-9-21-42/h1-6,8-9,12,16,18,20-21,24,28-29,31-32,34-35,37-38,43-44,47-50,52,55-60H,7,10-11,13-15,17,19,22-23,25-27,30,33,36H2
• InChIKey: JKKGNJMAUILXBE-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 33.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.21
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole?

The IUPAC name of 9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole (CID 163680484) is 9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole.

What is the SMILES notation for 9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole?

The canonical SMILES for 9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole is C1=CCCC(C2=CC(C3C=CC=CC3)NC(N3C4=C(C=CCC4)C4CC(N5C6=C(CCCC6)C6C=C(C7=CC8C(C=C7)C7CCCCC7N8c7ccccc7)C=CC65)CCC43)N2)=C1.

What is the InChIKey of 9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole?

The InChIKey is JKKGNJMAUILXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H67N5/c1-4-16-38(17-5-1)50-37-51(39-18-6-2-7-19-39)60-58(59-50)63-54-27-15-12-24-46(54)49-36-43(30-33-56(49)63)62-53-26-14-11-23-45(53)48-34-40(29-32-55(48)62)41-28-31-47-44-22-10-13-25-52(44)61(57(47)35-41)42-20-8-3-9-21-42/h1-6,8-9,12,16,18,20-21,24,28-29,31-32,34-35,37-38,43-44,47-50,52,55-60H,7,10-11,13-15,17,19,22-23,25-27,30,33,36H2.

What are the key properties of 9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole?

9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole has a molecular weight of 834.21 g/mol, XLogP of 11.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydropyrimidin-2-yl)-1,2,3,4,4a,7,8,9a-octahydrocarbazol-3-yl]-6-(9-phenyl-4a,4b,5,6,7,8,8a,9a-octahydrocarbazol-2-yl)-1,2,3,4,4b,8a-hexahydrocarbazole is sourced from PubChem (CID 163680484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).