2-[3-[4-[(6R)-2,6-dicyclohexylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C50H58N4O — CID 153417940

About 2-[3-[4-[(6R)-2,6-dicyclohexylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[4-[(6R)-2,6-dicyclohexylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153417940) has the molecular formula C50H58N4O and a molecular weight of 731.04 g/mol. Its IUPAC name is 2-[3-[4-[(6R)-2,6-dicyclohexylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[(6R)-2,6-dicyclohexylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 153417940
• Molecular Formula: C50H58N4O
• Molecular Weight: 731.04 g/mol
• Exact Mass: 730.46
• IUPAC Name: 2-[3-[4-[(6R)-2,6-dicyclohexylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(C6C(C7CCCCC7)=CCC[C@@H]6C6CCCCC6)c5C)c4)cc32)c1
• InChI: InChI=1S/C50H58N4O/c1-32(2)38-28-39(30-41(29-38)55-40-23-24-45-44-19-12-13-22-46(44)53(47(45)31-40)48-27-33(3)25-26-51-48)54-35(5)49(34(4)52-54)50-42(36-15-8-6-9-16-36)20-14-21-43(50)37-17-10-7-11-18-37/h12-13,19-20,22-32,36-37,43,50H,6-11,14-18,21H2,1-5H3/t43-,50?/m1/s1
• InChIKey: IEXSKZFHFVRYFM-XCZQRYNRSA-N
• XLogP: 13.79
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.04
LogP ≤ 5	13.79
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-[4-[(6R)-2,6-dicyclohexylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-[(6R)-2,6-dicyclohexylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153417940) is 2-[3-[4-[(6R)-2,6-dicyclohexylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[4-[(6R)-2,6-dicyclohexylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(C6C(C7CCCCC7)=CCC[C@@H]6C6CCCCC6)c5C)c4)cc32)c1.

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

The InChIKey is IEXSKZFHFVRYFM-XCZQRYNRSA-N. The full InChI is InChI=1S/C50H58N4O/c1-32(2)38-28-39(30-41(29-38)55-40-23-24-45-44-19-12-13-22-46(44)53(47(45)31-40)48-27-33(3)25-26-51-48)54-35(5)49(34(4)52-54)50-42(36-15-8-6-9-16-36)20-14-21-43(50)37-17-10-7-11-18-37/h12-13,19-20,22-32,36-37,43,50H,6-11,14-18,21H2,1-5H3/t43-,50?/m1/s1.

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

2-[3-[4-[(6R)-2,6-dicyclohexylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 731.04 g/mol, XLogP of 13.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(6R)-2,6-dicyclohexylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).