2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-diethyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole

C46H54N4O — CID 153416301

About 2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-diethyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-diethyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole (PubChem CID 153416301) has the molecular formula C46H54N4O and a molecular weight of 678.97 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-diethyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-diethyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
• PubChem CID: 153416301
• Molecular Formula: C46H54N4O
• Molecular Weight: 678.97 g/mol
• Exact Mass: 678.43
• IUPAC Name: 2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-diethyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
• SMILES: CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(C6C(CC)=C[C@H](C)C[C@@H]6CC)c5C)cc(C(C)(C)C)c4)cc32)c1
• InChI: InChI=1S/C46H54N4O/c1-10-15-32-20-21-47-43(24-32)49-41-17-14-13-16-39(41)40-19-18-37(28-42(40)49)51-38-26-35(46(7,8)9)25-36(27-38)50-31(6)44(30(5)48-50)45-33(11-2)22-29(4)23-34(45)12-3/h13-14,16-22,24-29,34,45H,10-12,15,23H2,1-9H3/t29-,34-,45?/m0/s1
• InChIKey: UFMITUFBAMRXMA-QPWZLSMYSA-N
• XLogP: 12.51
• 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	12.51
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-[(4R,6S)-2,6-diethyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-diethyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole (CID 153416301) is 2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-diethyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-diethyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole is CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(C6C(CC)=C[C@H](C)C[C@@H]6CC)c5C)cc(C(C)(C)C)c4)cc32)c1.

What is the InChIKey of 2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-diethyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole?

The InChIKey is UFMITUFBAMRXMA-QPWZLSMYSA-N. The full InChI is InChI=1S/C46H54N4O/c1-10-15-32-20-21-47-43(24-32)49-41-17-14-13-16-39(41)40-19-18-37(28-42(40)49)51-38-26-35(46(7,8)9)25-36(27-38)50-31(6)44(30(5)48-50)45-33(11-2)22-29(4)23-34(45)12-3/h13-14,16-22,24-29,34,45H,10-12,15,23H2,1-9H3/t29-,34-,45?/m0/s1.

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

2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-diethyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole has a molecular weight of 678.97 g/mol, XLogP of 12.51, 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-[(4R,6S)-2,6-diethyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).