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

C43H48N4O2 — CID 160732076

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

2-[3-[3,5-di(propan-2-yl)-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (PubChem CID 160732076) has the molecular formula C43H48N4O2 and a molecular weight of 652.88 g/mol. Its IUPAC name is 2-[3-[3,5-di(propan-2-yl)-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3,5-di(propan-2-yl)-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
• PubChem CID: 160732076
• Molecular Formula: C43H48N4O2
• Molecular Weight: 652.88 g/mol
• Exact Mass: 652.38
• IUPAC Name: 2-[3-[3,5-di(propan-2-yl)-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
• SMILES: COc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C)cc(-n5nc(C(C)C)c([C@@H]6C(C)=CC(C)C[C@@H]6C)c5C(C)C)c4)cc32)c1
• InChI: InChI=1S/C43H48N4O2/c1-25(2)42-41(40-29(7)18-27(5)19-30(40)8)43(26(3)4)47(45-42)31-20-28(6)21-34(22-31)49-33-14-15-36-35-12-10-11-13-37(35)46(38(36)23-33)39-24-32(48-9)16-17-44-39/h10-18,20-27,30,40H,19H2,1-9H3/t27?,30-,40+/m0/s1
• InChIKey: MDAPOGHSYDEQQM-YWLRJRDRSA-N
• XLogP: 11.43
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.88
LogP ≤ 5	11.43
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-di(propan-2-yl)-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3,5-di(propan-2-yl)-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (CID 160732076) is 2-[3-[3,5-di(propan-2-yl)-4-[(1S,6S)-2,4,6-trimethylcyclohex-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-di(propan-2-yl)-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3,5-di(propan-2-yl)-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is COc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C)cc(-n5nc(C(C)C)c([C@@H]6C(C)=CC(C)C[C@@H]6C)c5C(C)C)c4)cc32)c1.

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

The InChIKey is MDAPOGHSYDEQQM-YWLRJRDRSA-N. The full InChI is InChI=1S/C43H48N4O2/c1-25(2)42-41(40-29(7)18-27(5)19-30(40)8)43(26(3)4)47(45-42)31-20-28(6)21-34(22-31)49-33-14-15-36-35-12-10-11-13-37(35)46(38(36)23-33)39-24-32(48-9)16-17-44-39/h10-18,20-27,30,40H,19H2,1-9H3/t27?,30-,40+/m0/s1.

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

2-[3-[3,5-di(propan-2-yl)-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole has a molecular weight of 652.88 g/mol, XLogP of 11.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-di(propan-2-yl)-4-[(1S,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-methylphenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is sourced from PubChem (CID 160732076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).