2-[3-[3,5-dimethyl-4-[(1S,6S)-2,4,6-triethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

C42H46N4O2 — CID 158037871

About 2-[3-[3,5-dimethyl-4-[(1S,6S)-2,4,6-triethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

2-[3-[3,5-dimethyl-4-[(1S,6S)-2,4,6-triethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (PubChem CID 158037871) has the molecular formula C42H46N4O2 and a molecular weight of 638.86 g/mol. Its IUPAC name is 2-[3-[3,5-dimethyl-4-[(1S,6S)-2,4,6-triethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3,5-dimethyl-4-[(1S,6S)-2,4,6-triethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
• PubChem CID: 158037871
• Molecular Formula: C42H46N4O2
• Molecular Weight: 638.86 g/mol
• Exact Mass: 638.36
• IUPAC Name: 2-[3-[3,5-dimethyl-4-[(1S,6S)-2,4,6-triethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
• SMILES: CCC1=CC(CC)C[C@H](CC)[C@@H]1c1c(C)nn(-c2cc(C)cc(Oc3ccc4c5ccccc5n(-c5cc(OC)ccn5)c4c3)c2)c1C
• InChI: InChI=1S/C42H46N4O2/c1-8-29-21-30(9-2)42(31(10-3)22-29)41-27(5)44-46(28(41)6)32-19-26(4)20-35(23-32)48-34-15-16-37-36-13-11-12-14-38(36)45(39(37)24-34)40-25-33(47-7)17-18-43-40/h11-21,23-25,29,31,42H,8-10,22H2,1-7H3/t29?,31-,42+/m0/s1
• InChIKey: APABBACGCDMNGB-PJHPCNOTSA-N
• XLogP: 10.97
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.86
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-dimethyl-4-[(1S,6S)-2,4,6-triethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3,5-dimethyl-4-[(1S,6S)-2,4,6-triethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (CID 158037871) is 2-[3-[3,5-dimethyl-4-[(1S,6S)-2,4,6-triethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3,5-dimethyl-4-[(1S,6S)-2,4,6-triethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3,5-dimethyl-4-[(1S,6S)-2,4,6-triethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is CCC1=CC(CC)C[C@H](CC)[C@@H]1c1c(C)nn(-c2cc(C)cc(Oc3ccc4c5ccccc5n(-c5cc(OC)ccn5)c4c3)c2)c1C.

What is the InChIKey of 2-[3-[3,5-dimethyl-4-[(1S,6S)-2,4,6-triethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The InChIKey is APABBACGCDMNGB-PJHPCNOTSA-N. The full InChI is InChI=1S/C42H46N4O2/c1-8-29-21-30(9-2)42(31(10-3)22-29)41-27(5)44-46(28(41)6)32-19-26(4)20-35(23-32)48-34-15-16-37-36-13-11-12-14-38(36)45(39(37)24-34)40-25-33(47-7)17-18-43-40/h11-21,23-25,29,31,42H,8-10,22H2,1-7H3/t29?,31-,42+/m0/s1.

What are the key properties of 2-[3-[3,5-dimethyl-4-[(1S,6S)-2,4,6-triethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

2-[3-[3,5-dimethyl-4-[(1S,6S)-2,4,6-triethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole has a molecular weight of 638.86 g/mol, XLogP of 10.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-dimethyl-4-[(1S,6S)-2,4,6-triethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is sourced from PubChem (CID 158037871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).