9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole

C47H56N4O — CID 153417195

About 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole

9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole (PubChem CID 153417195) has the molecular formula C47H56N4O and a molecular weight of 692.99 g/mol. Its IUPAC name is 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole
• PubChem CID: 153417195
• Molecular Formula: C47H56N4O
• Molecular Weight: 692.99 g/mol
• Exact Mass: 692.45
• IUPAC Name: 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole
• SMILES: CCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(CC)c(C6C(CC)=CCC[C@@H]6CC)c5CC)c4)cc32)c1
• InChI: InChI=1S/C47H56N4O/c1-8-13-17-32-24-25-48-45(26-32)50-43-21-15-14-20-39(43)40-23-22-37(30-44(40)50)52-38-28-35(31(6)7)27-36(29-38)51-42(12-5)47(41(11-4)49-51)46-33(9-2)18-16-19-34(46)10-3/h14-15,18,20-31,34,46H,8-13,16-17,19H2,1-7H3/t34-,46?/m0/s1
• InChIKey: WLOSNHSEBJXFMY-RANAGLCVSA-N
• XLogP: 12.99
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.99
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
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-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole?

The IUPAC name of 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole (CID 153417195) is 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole.

What is the SMILES notation for 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole?

The canonical SMILES for 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole is CCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(CC)c(C6C(CC)=CCC[C@@H]6CC)c5CC)c4)cc32)c1.

What is the InChIKey of 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole?

The InChIKey is WLOSNHSEBJXFMY-RANAGLCVSA-N. The full InChI is InChI=1S/C47H56N4O/c1-8-13-17-32-24-25-48-45(26-32)50-43-21-15-14-20-39(43)40-23-22-37(30-44(40)50)52-38-28-35(31(6)7)27-36(29-38)51-42(12-5)47(41(11-4)49-51)46-33(9-2)18-16-19-34(46)10-3/h14-15,18,20-31,34,46H,8-13,16-17,19H2,1-7H3/t34-,46?/m0/s1.

What are the key properties of 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole?

9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole has a molecular weight of 692.99 g/mol, XLogP of 12.99, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole is sourced from PubChem (CID 153417195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).