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

C64H61N5 — CID 163561559

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

9-[3-carbazol-9-yl-5-[2-cyclohexa-2,4-dien-1-yl-4-[4-[3-(cyclohexen-1-yl)-1,2,3,4,4b,7,8,8a-octahydrocarbazol-9-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydropyrimidin-6-yl]phenyl]carbazole (PubChem CID 163561559) has the molecular formula C64H61N5 and a molecular weight of 900.23 g/mol. Its IUPAC name is 9-[3-carbazol-9-yl-5-[2-cyclohexa-2,4-dien-1-yl-4-[4-[3-(cyclohexen-1-yl)-1,2,3,4,4b,7,8,8a-octahydrocarbazol-9-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydropyrimidin-6-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-carbazol-9-yl-5-[2-cyclohexa-2,4-dien-1-yl-4-[4-[3-(cyclohexen-1-yl)-1,2,3,4,4b,7,8,8a-octahydrocarbazol-9-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydropyrimidin-6-yl]phenyl]carbazole
• PubChem CID: 163561559
• Molecular Formula: C64H61N5
• Molecular Weight: 900.23 g/mol
• Exact Mass: 899.49
• IUPAC Name: 9-[3-carbazol-9-yl-5-[2-cyclohexa-2,4-dien-1-yl-4-[4-[3-(cyclohexen-1-yl)-1,2,3,4,4b,7,8,8a-octahydrocarbazol-9-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydropyrimidin-6-yl]phenyl]carbazole
• SMILES: C1=CCC(C2NC(c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)=CC(C3=CCC(N4C5=C(CC(C6=CCCCC6)CC5)C5C=CCCC54)C=C3)N2)C=C1
• InChI: InChI=1S/C64H61N5/c1-3-17-42(18-4-1)45-33-36-63-55(39-45)54-25-11-16-30-62(54)67(63)47-34-31-43(32-35-47)56-41-57(66-64(65-56)44-19-5-2-6-20-44)46-37-48(68-58-26-12-7-21-50(58)51-22-8-13-27-59(51)68)40-49(38-46)69-60-28-14-9-23-52(60)53-24-10-15-29-61(53)69/h2,5-15,17,19,21-29,31-32,34,37-38,40-41,44-45,47,54,56,62,64-66H,1,3-4,16,18,20,30,33,35-36,39H2
• InChIKey: FRQBRFRTYSHVCN-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 37.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.23
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[3-carbazol-9-yl-5-[2-cyclohexa-2,4-dien-1-yl-4-[4-[3-(cyclohexen-1-yl)-1,2,3,4,4b,7,8,8a-octahydrocarbazol-9-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydropyrimidin-6-yl]phenyl]carbazole (CID 163561559) is 9-[3-carbazol-9-yl-5-[2-cyclohexa-2,4-dien-1-yl-4-[4-[3-(cyclohexen-1-yl)-1,2,3,4,4b,7,8,8a-octahydrocarbazol-9-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydropyrimidin-6-yl]phenyl]carbazole.

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

The canonical SMILES for 9-[3-carbazol-9-yl-5-[2-cyclohexa-2,4-dien-1-yl-4-[4-[3-(cyclohexen-1-yl)-1,2,3,4,4b,7,8,8a-octahydrocarbazol-9-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydropyrimidin-6-yl]phenyl]carbazole is C1=CCC(C2NC(c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)=CC(C3=CCC(N4C5=C(CC(C6=CCCCC6)CC5)C5C=CCCC54)C=C3)N2)C=C1.

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

The InChIKey is FRQBRFRTYSHVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H61N5/c1-3-17-42(18-4-1)45-33-36-63-55(39-45)54-25-11-16-30-62(54)67(63)47-34-31-43(32-35-47)56-41-57(66-64(65-56)44-19-5-2-6-20-44)46-37-48(68-58-26-12-7-21-50(58)51-22-8-13-27-59(51)68)40-49(38-46)69-60-28-14-9-23-52(60)53-24-10-15-29-61(53)69/h2,5-15,17,19,21-29,31-32,34,37-38,40-41,44-45,47,54,56,62,64-66H,1,3-4,16,18,20,30,33,35-36,39H2.

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

9-[3-carbazol-9-yl-5-[2-cyclohexa-2,4-dien-1-yl-4-[4-[3-(cyclohexen-1-yl)-1,2,3,4,4b,7,8,8a-octahydrocarbazol-9-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydropyrimidin-6-yl]phenyl]carbazole has a molecular weight of 900.23 g/mol, XLogP of 14.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-carbazol-9-yl-5-[2-cyclohexa-2,4-dien-1-yl-4-[4-[3-(cyclohexen-1-yl)-1,2,3,4,4b,7,8,8a-octahydrocarbazol-9-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydropyrimidin-6-yl]phenyl]carbazole is sourced from PubChem (CID 163561559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).