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

C45H52N4O — CID 153416990

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

2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole (PubChem CID 153416990) has the molecular formula C45H52N4O and a molecular weight of 664.94 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
• PubChem CID: 153416990
• Molecular Formula: C45H52N4O
• Molecular Weight: 664.94 g/mol
• Exact Mass: 664.41
• IUPAC Name: 2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
• SMILES: CCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(C6C(C)=C[C@H](C(C)C)C[C@@H]6C)c5C)cc(C(C)(C)C)c4)cc32)c1
• InChI: InChI=1S/C45H52N4O/c1-11-32-18-19-46-42(22-32)48-40-15-13-12-14-38(40)39-17-16-36(26-41(39)48)50-37-24-34(45(8,9)10)23-35(25-37)49-31(7)44(30(6)47-49)43-28(4)20-33(27(2)3)21-29(43)5/h12-20,22-27,29,33,43H,11,21H2,1-10H3/t29-,33-,43?/m0/s1
• InChIKey: LUJOLEFXKZSJFB-JUXVBNDFSA-N
• XLogP: 11.98
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.94
LogP ≤ 5	11.98
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-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole (CID 153416990) is 2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole.

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

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

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

The InChIKey is LUJOLEFXKZSJFB-JUXVBNDFSA-N. The full InChI is InChI=1S/C45H52N4O/c1-11-32-18-19-46-42(22-32)48-40-15-13-12-14-38(40)39-17-16-36(26-41(39)48)50-37-24-34(45(8,9)10)23-35(25-37)49-31(7)44(30(6)47-49)43-28(4)20-33(27(2)3)21-29(43)5/h12-20,22-27,29,33,43H,11,21H2,1-10H3/t29-,33-,43?/m0/s1.

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

2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole has a molecular weight of 664.94 g/mol, XLogP of 11.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).