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

C46H54N4O — CID 153417710

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

2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole (PubChem CID 153417710) has the molecular formula C46H54N4O and a molecular weight of 678.97 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
• PubChem CID: 153417710
• Molecular Formula: C46H54N4O
• Molecular Weight: 678.97 g/mol
• Exact Mass: 678.43
• IUPAC Name: 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
• SMILES: CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(C6C(C)=CCC[C@@H]6C)c5CC(C)C)cc(C(C)(C)C)c4)cc32)c1
• InChI: InChI=1S/C46H54N4O/c1-10-14-33-21-22-47-43(24-33)49-40-18-12-11-17-38(40)39-20-19-36(28-41(39)49)51-37-26-34(46(7,8)9)25-35(27-37)50-42(23-29(2)3)45(32(6)48-50)44-30(4)15-13-16-31(44)5/h11-12,15,17-22,24-29,31,44H,10,13-14,16,23H2,1-9H3/t31-,44?/m0/s1
• InChIKey: IPSKEMVCKPSHSO-RQPUMPGKSA-N
• XLogP: 12.37
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.97
LogP ≤ 5	12.37
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-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole (CID 153417710) is 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole is CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(C6C(C)=CCC[C@@H]6C)c5CC(C)C)cc(C(C)(C)C)c4)cc32)c1.

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

The InChIKey is IPSKEMVCKPSHSO-RQPUMPGKSA-N. The full InChI is InChI=1S/C46H54N4O/c1-10-14-33-21-22-47-43(24-33)49-40-18-12-11-17-38(40)39-20-19-36(28-41(39)49)51-37-26-34(46(7,8)9)25-35(27-37)50-42(23-29(2)3)45(32(6)48-50)44-30(4)15-13-16-31(44)5/h11-12,15,17-22,24-29,31,44H,10,13-14,16,23H2,1-9H3/t31-,44?/m0/s1.

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

2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole has a molecular weight of 678.97 g/mol, XLogP of 12.37, 9 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-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).