2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C47H56N4O — CID 153416031

About 2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 153416031) has the molecular formula C47H56N4O and a molecular weight of 692.99 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 153416031
• Molecular Formula: C47H56N4O
• Molecular Weight: 692.99 g/mol
• Exact Mass: 692.45
• IUPAC Name: 2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CCCCc1c(C2C(C)=CCC[C@@H]2C)c(C)nn1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C47H56N4O/c1-11-12-19-41-45(44-30(2)16-15-17-31(44)3)32(4)49-51(41)35-25-34(47(8,9)10)26-37(28-35)52-36-21-22-39-38-18-13-14-20-40(38)50(42(39)29-36)43-27-33(23-24-48-43)46(5,6)7/h13-14,16,18,20-29,31,44H,11-12,15,17,19H2,1-10H3/t31-,44?/m0/s1
• InChIKey: LMQPMQFJVMTLQJ-RQPUMPGKSA-N
• XLogP: 12.86
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.99
LogP ≤ 5	12.86
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 2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 153416031) is 2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CCCCc1c(C2C(C)=CCC[C@@H]2C)c(C)nn1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(C(C)(C)C)c1.

What is the InChIKey of 2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is LMQPMQFJVMTLQJ-RQPUMPGKSA-N. The full InChI is InChI=1S/C47H56N4O/c1-11-12-19-41-45(44-30(2)16-15-17-31(44)3)32(4)49-51(41)35-25-34(47(8,9)10)26-37(28-35)52-36-21-22-39-38-18-13-14-20-40(38)50(42(39)29-36)43-27-33(23-24-48-43)46(5,6)7/h13-14,16,18,20-29,31,44H,11-12,15,17,19H2,1-10H3/t31-,44?/m0/s1.

What are the key properties of 2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 692.99 g/mol, XLogP of 12.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).