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

C43H48N4O — CID 153417349

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(4R,6S)-4,6-dimethyl-2-propylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole (PubChem CID 153417349) has the molecular formula C43H48N4O and a molecular weight of 636.88 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(4R,6S)-4,6-dimethyl-2-propylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(4R,6S)-4,6-dimethyl-2-propylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole
• PubChem CID: 153417349
• Molecular Formula: C43H48N4O
• Molecular Weight: 636.88 g/mol
• Exact Mass: 636.38
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(4R,6S)-4,6-dimethyl-2-propylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole
• SMILES: CCCC1=C[C@H](C)C[C@H](C)C1c1c(C)nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c1C
• InChI: InChI=1S/C43H48N4O/c1-9-13-31-23-27(2)22-28(3)41(31)42-29(4)45-47(30(42)5)33-14-12-15-34(25-33)48-35-18-19-37-36-16-10-11-17-38(36)46(39(37)26-35)40-24-32(20-21-44-40)43(6,7)8/h10-12,14-21,23-28,41H,9,13,22H2,1-8H3/t27-,28+,41?/m1/s1
• InChIKey: WIBXJXFQZRAKHS-UPBDELPWSA-N
• XLogP: 11.56
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• 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 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(4R,6S)-4,6-dimethyl-2-propylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(4R,6S)-4,6-dimethyl-2-propylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole (CID 153417349) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(4R,6S)-4,6-dimethyl-2-propylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(4R,6S)-4,6-dimethyl-2-propylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole is CCCC1=C[C@H](C)C[C@H](C)C1c1c(C)nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c1C.

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

The InChIKey is WIBXJXFQZRAKHS-UPBDELPWSA-N. The full InChI is InChI=1S/C43H48N4O/c1-9-13-31-23-27(2)22-28(3)41(31)42-29(4)45-47(30(42)5)33-14-12-15-34(25-33)48-35-18-19-37-36-16-10-11-17-38(36)46(39(37)26-35)40-24-32(20-21-44-40)43(6,7)8/h10-12,14-21,23-28,41H,9,13,22H2,1-8H3/t27-,28+,41?/m1/s1.

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(4R,6S)-4,6-dimethyl-2-propylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole has a molecular weight of 636.88 g/mol, XLogP of 11.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(4R,6S)-4,6-dimethyl-2-propylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 153417349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).