2-[3-tert-butyl-5-[3,5-dipropyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole

C47H56N4O — CID 153416223

About 2-[3-tert-butyl-5-[3,5-dipropyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[3,5-dipropyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole (PubChem CID 153416223) has the molecular formula C47H56N4O and a molecular weight of 692.99 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3,5-dipropyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[3,5-dipropyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
• PubChem CID: 153416223
• Molecular Formula: C47H56N4O
• Molecular Weight: 692.99 g/mol
• Exact Mass: 692.45
• IUPAC Name: 2-[3-tert-butyl-5-[3,5-dipropyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
• SMILES: CCCc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(CC)ccn5)c4c3)cc(C(C)(C)C)c2)c(CCC)c1C1C(C)=C[C@H](C)C[C@@H]1C
• InChI: InChI=1S/C47H56N4O/c1-10-15-40-46(45-31(5)23-30(4)24-32(45)6)42(16-11-2)51(49-40)35-26-34(47(7,8)9)27-37(28-35)52-36-19-20-39-38-17-13-14-18-41(38)50(43(39)29-36)44-25-33(12-3)21-22-48-44/h13-14,17-23,25-30,32,45H,10-12,15-16,24H2,1-9H3/t30-,32-,45?/m0/s1
• InChIKey: RPNOAPWHBRFMIV-KGYYTDRPSA-N
• XLogP: 12.63
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.99
LogP ≤ 5	12.63
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-[3,5-dipropyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[3,5-dipropyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole (CID 153416223) is 2-[3-tert-butyl-5-[3,5-dipropyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-tert-butyl-5-[3,5-dipropyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole is CCCc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(CC)ccn5)c4c3)cc(C(C)(C)C)c2)c(CCC)c1C1C(C)=C[C@H](C)C[C@@H]1C.

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

The InChIKey is RPNOAPWHBRFMIV-KGYYTDRPSA-N. The full InChI is InChI=1S/C47H56N4O/c1-10-15-40-46(45-31(5)23-30(4)24-32(45)6)42(16-11-2)51(49-40)35-26-34(47(7,8)9)27-37(28-35)52-36-19-20-39-38-17-13-14-18-41(38)50(43(39)29-36)44-25-33(12-3)21-22-48-44/h13-14,17-23,25-30,32,45H,10-12,15-16,24H2,1-9H3/t30-,32-,45?/m0/s1.

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

2-[3-tert-butyl-5-[3,5-dipropyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole has a molecular weight of 692.99 g/mol, XLogP of 12.63, 10 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-[3,5-dipropyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).