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

C48H58N4O — CID 160645402

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

2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (PubChem CID 160645402) has the molecular formula C48H58N4O and a molecular weight of 707.02 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 160645402
• Molecular Formula: C48H58N4O
• Molecular Weight: 707.02 g/mol
• Exact Mass: 706.46
• IUPAC Name: 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
• SMILES: CCCCc1c([C@H]2C(C)=C[C@H](C)C[C@@H]2C)c(C)nn1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(CC(C)C)ccn4)c3c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C48H58N4O/c1-11-12-16-43-47(46-32(5)23-31(4)24-33(46)6)34(7)50-52(43)37-26-36(48(8,9)10)27-39(28-37)53-38-18-19-41-40-15-13-14-17-42(40)51(44(41)29-38)45-25-35(20-21-49-45)22-30(2)3/h13-15,17-21,23,25-31,33,46H,11-12,16,22,24H2,1-10H3/t31-,33-,46-/m0/s1
• InChIKey: BPDDRWZSCDCYQM-XFSVTZBXSA-N
• XLogP: 13.01
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.02
LogP ≤ 5	13.01
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-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (CID 160645402) is 2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.

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

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

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

The InChIKey is BPDDRWZSCDCYQM-XFSVTZBXSA-N. The full InChI is InChI=1S/C48H58N4O/c1-11-12-16-43-47(46-32(5)23-31(4)24-33(46)6)34(7)50-52(43)37-26-36(48(8,9)10)27-39(28-37)53-38-18-19-41-40-15-13-14-17-42(40)51(44(41)29-38)45-25-35(20-21-49-45)22-30(2)3/h13-15,17-21,23,25-31,33,46H,11-12,16,22,24H2,1-10H3/t31-,33-,46-/m0/s1.

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

2-[3-tert-butyl-5-[5-butyl-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole has a molecular weight of 707.02 g/mol, XLogP of 13.01, 10 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-3-methyl-4-[(1R,4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 160645402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).