2-[3-[3,5-dibutyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C45H52N4O — CID 153417035

About 2-[3-[3,5-dibutyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[3,5-dibutyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153417035) has the molecular formula C45H52N4O and a molecular weight of 664.94 g/mol. Its IUPAC name is 2-[3-[3,5-dibutyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3,5-dibutyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 153417035
• Molecular Formula: C45H52N4O
• Molecular Weight: 664.94 g/mol
• Exact Mass: 664.41
• IUPAC Name: 2-[3-[3,5-dibutyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: CCCCc1nn(-c2cc(C)cc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c(CCCC)c1C1C(C)=C[C@H](C)C[C@@H]1C
• InChI: InChI=1S/C45H52N4O/c1-8-10-15-39-45(44-32(6)22-30(4)23-33(44)7)41(16-11-9-2)49(47-39)34-24-31(5)25-36(27-34)50-35-18-19-38-37-14-12-13-17-40(37)48(42(38)28-35)43-26-29(3)20-21-46-43/h12-14,17-22,24-28,30,33,44H,8-11,15-16,23H2,1-7H3/t30-,33-,44?/m0/s1
• InChIKey: DQNLSXNMUPGFBR-ORDDQGEJSA-N
• XLogP: 12.16
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.94
LogP ≤ 5	12.16
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-[3,5-dibutyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3,5-dibutyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153417035) is 2-[3-[3,5-dibutyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3,5-dibutyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCCCc1nn(-c2cc(C)cc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c(CCCC)c1C1C(C)=C[C@H](C)C[C@@H]1C.

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

The InChIKey is DQNLSXNMUPGFBR-ORDDQGEJSA-N. The full InChI is InChI=1S/C45H52N4O/c1-8-10-15-39-45(44-32(6)22-30(4)23-33(44)7)41(16-11-9-2)49(47-39)34-24-31(5)25-36(27-34)50-35-18-19-38-37-14-12-13-17-40(37)48(42(38)28-35)43-26-29(3)20-21-46-43/h12-14,17-22,24-28,30,33,44H,8-11,15-16,23H2,1-7H3/t30-,33-,44?/m0/s1.

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

2-[3-[3,5-dibutyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 664.94 g/mol, XLogP of 12.16, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-dibutyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).