2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole

C53H51N3 — CID 146563996

About 2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole

2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole (PubChem CID 146563996) has the molecular formula C53H51N3 and a molecular weight of 730.01 g/mol. Its IUPAC name is 2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole.

Molecular Properties

• Compound Name: 2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole
• PubChem CID: 146563996
• Molecular Formula: C53H51N3
• Molecular Weight: 730.01 g/mol
• Exact Mass: 729.41
• IUPAC Name: 2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole
• SMILES: C1=CCCC(C2CC(c3ccccc3)NC(n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(C7=CCC(C8CC=CCC8)CC7)c6c5)ccc43)C2)=C1
• InChI: InChI=1S/C53H51N3/c1-4-14-36(15-5-1)38-24-28-43(29-25-38)55-49-22-12-10-20-44(49)46-30-26-41(34-52(46)55)40-27-31-51-47(32-40)45-21-11-13-23-50(45)56(51)53-35-42(37-16-6-2-7-17-37)33-48(54-53)39-18-8-3-9-19-39/h1-4,6,8-13,16,18-23,26-28,30-32,34,36,38,42,48,53-54H,5,7,14-15,17,24-25,29,33,35H2
• InChIKey: MPLRDBLFJMGNOP-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 21.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.01
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	1
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 2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole?

The IUPAC name of 2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole (CID 146563996) is 2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole.

What is the SMILES notation for 2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole?

The canonical SMILES for 2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole is C1=CCCC(C2CC(c3ccccc3)NC(n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(C7=CCC(C8CC=CCC8)CC7)c6c5)ccc43)C2)=C1.

What is the InChIKey of 2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole?

The InChIKey is MPLRDBLFJMGNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51N3/c1-4-14-36(15-5-1)38-24-28-43(29-25-38)55-49-22-12-10-20-44(49)46-30-26-41(34-52(46)55)40-27-31-51-47(32-40)45-21-11-13-23-50(45)56(51)53-35-42(37-16-6-2-7-17-37)33-48(54-53)39-18-8-3-9-19-39/h1-4,6,8-13,16,18-23,26-28,30-32,34,36,38,42,48,53-54H,5,7,14-15,17,24-25,29,33,35H2.

What are the key properties of 2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole?

2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole has a molecular weight of 730.01 g/mol, XLogP of 14.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole is sourced from PubChem (CID 146563996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).