2-[3-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole

C44H50N4O — CID 153416846

About 2-[3-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole

2-[3-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole (PubChem CID 153416846) has the molecular formula C44H50N4O and a molecular weight of 650.91 g/mol. Its IUPAC name is 2-[3-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
• PubChem CID: 153416846
• Molecular Formula: C44H50N4O
• Molecular Weight: 650.91 g/mol
• Exact Mass: 650.40
• IUPAC Name: 2-[3-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
• SMILES: CCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(C6C(C)=C[C@H](C(C)C)C[C@@H]6C)c5C)c4)cc32)c1
• InChI: InChI=1S/C44H50N4O/c1-10-32-17-18-45-42(21-32)47-40-14-12-11-13-38(40)39-16-15-36(25-41(39)47)49-37-23-34(27(4)5)22-35(24-37)48-31(9)44(30(8)46-48)43-28(6)19-33(26(2)3)20-29(43)7/h11-19,21-27,29,33,43H,10,20H2,1-9H3/t29-,33-,43?/m0/s1
• InChIKey: ROJVDABVEQJUQP-JUXVBNDFSA-N
• XLogP: 11.80
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.91
LogP ≤ 5	11.80
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-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole (CID 153416846) is 2-[3-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole is CCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(C6C(C)=C[C@H](C(C)C)C[C@@H]6C)c5C)c4)cc32)c1.

What is the InChIKey of 2-[3-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole?

The InChIKey is ROJVDABVEQJUQP-JUXVBNDFSA-N. The full InChI is InChI=1S/C44H50N4O/c1-10-32-17-18-45-42(21-32)47-40-14-12-11-13-38(40)39-16-15-36(25-41(39)47)49-37-23-34(27(4)5)22-35(24-37)48-31(9)44(30(8)46-48)43-28(6)19-33(26(2)3)20-29(43)7/h11-19,21-27,29,33,43H,10,20H2,1-9H3/t29-,33-,43?/m0/s1.

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

2-[3-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole has a molecular weight of 650.91 g/mol, XLogP of 11.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).