2-[3-[3,5-dimethyl-4-[(4R,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C47H56N4O — CID 158548802

About 2-[3-[3,5-dimethyl-4-[(4R,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[3,5-dimethyl-4-[(4R,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 158548802) has the molecular formula C47H56N4O and a molecular weight of 692.99 g/mol. Its IUPAC name is 2-[3-[3,5-dimethyl-4-[(4R,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3,5-dimethyl-4-[(4R,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 158548802
• Molecular Formula: C47H56N4O
• Molecular Weight: 692.99 g/mol
• Exact Mass: 692.45
• IUPAC Name: 2-[3-[3,5-dimethyl-4-[(4R,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(C6C(C(C)C)=C[C@@H](C(C)C)C[C@@H]6C(C)C)c5C)c4)cc32)c1
• InChI: InChI=1S/C47H56N4O/c1-27(2)34-21-36(51-33(11)46(32(10)49-51)47-41(29(5)6)23-35(28(3)4)24-42(47)30(7)8)25-38(22-34)52-37-16-17-40-39-14-12-13-15-43(39)50(44(40)26-37)45-20-31(9)18-19-48-45/h12-23,25-30,35,42,47H,24H2,1-11H3/t35-,42-,47?/m1/s1
• InChIKey: LBTKPGQHYUOEKZ-FOMXVIDMSA-N
• XLogP: 12.82
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.99
LogP ≤ 5	12.82
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,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3,5-dimethyl-4-[(4R,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 158548802) is 2-[3-[3,5-dimethyl-4-[(4R,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3,5-dimethyl-4-[(4R,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(C6C(C(C)C)=C[C@@H](C(C)C)C[C@@H]6C(C)C)c5C)c4)cc32)c1.

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

The InChIKey is LBTKPGQHYUOEKZ-FOMXVIDMSA-N. The full InChI is InChI=1S/C47H56N4O/c1-27(2)34-21-36(51-33(11)46(32(10)49-51)47-41(29(5)6)23-35(28(3)4)24-42(47)30(7)8)25-38(22-34)52-37-16-17-40-39-14-12-13-15-43(39)50(44(40)26-37)45-20-31(9)18-19-48-45/h12-23,25-30,35,42,47H,24H2,1-11H3/t35-,42-,47?/m1/s1.

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

2-[3-[3,5-dimethyl-4-[(4R,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 692.99 g/mol, XLogP of 12.82, 9 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,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 158548802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).