2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole

C43H48N4O — CID 153417006

About 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole

2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole (PubChem CID 153417006) has the molecular formula C43H48N4O and a molecular weight of 636.88 g/mol. Its IUPAC name is 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
• PubChem CID: 153417006
• Molecular Formula: C43H48N4O
• Molecular Weight: 636.88 g/mol
• Exact Mass: 636.38
• IUPAC Name: 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
• SMILES: CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(C6C(C)=C[C@H](C)C[C@@H]6C)c5C)c4)cc32)c1
• InChI: InChI=1S/C43H48N4O/c1-9-12-32-17-18-44-41(21-32)46-39-14-11-10-13-37(39)38-16-15-35(25-40(38)46)48-36-23-33(26(2)3)22-34(24-36)47-31(8)43(30(7)45-47)42-28(5)19-27(4)20-29(42)6/h10-11,13-19,21-27,29,42H,9,12,20H2,1-8H3/t27-,29-,42?/m0/s1
• InChIKey: BRRQJDQJOYPLAY-WLCPOURLSA-N
• XLogP: 11.56
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.88
LogP ≤ 5	11.56
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-dimethyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole (CID 153417006) is 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole is CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(C6C(C)=C[C@H](C)C[C@@H]6C)c5C)c4)cc32)c1.

What is the InChIKey of 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole?

The InChIKey is BRRQJDQJOYPLAY-WLCPOURLSA-N. The full InChI is InChI=1S/C43H48N4O/c1-9-12-32-17-18-44-41(21-32)46-39-14-11-10-13-37(39)38-16-15-35(25-40(38)46)48-36-23-33(26(2)3)22-34(24-36)47-31(8)43(30(7)45-47)42-28(5)19-27(4)20-29(42)6/h10-11,13-19,21-27,29,42H,9,12,20H2,1-8H3/t27-,29-,42?/m0/s1.

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

2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole has a molecular weight of 636.88 g/mol, XLogP of 11.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-dimethyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).