2-[3-tert-butyl-5-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole

C47H56N4O — CID 153416740

About 2-[3-tert-butyl-5-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole (PubChem CID 153416740) has the molecular formula C47H56N4O and a molecular weight of 692.99 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
• PubChem CID: 153416740
• Molecular Formula: C47H56N4O
• Molecular Weight: 692.99 g/mol
• Exact Mass: 692.45
• IUPAC Name: 2-[3-tert-butyl-5-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
• SMILES: CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(CC)c(C6C(CC)=CCC[C@@H]6CC)c5CC)cc(C(C)(C)C)c4)cc32)c1
• InChI: InChI=1S/C47H56N4O/c1-9-17-31-24-25-48-44(26-31)50-42-21-15-14-20-38(42)39-23-22-36(30-43(39)50)52-37-28-34(47(6,7)8)27-35(29-37)51-41(13-5)46(40(12-4)49-51)45-32(10-2)18-16-19-33(45)11-3/h14-15,18,20-30,33,45H,9-13,16-17,19H2,1-8H3/t33-,45?/m0/s1
• InChIKey: DNCJSAFPTWEEOH-KHIDOSKGSA-N
• XLogP: 12.77
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.99
LogP ≤ 5	12.77
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-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole (CID 153416740) is 2-[3-tert-butyl-5-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-tert-butyl-5-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole is CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(CC)c(C6C(CC)=CCC[C@@H]6CC)c5CC)cc(C(C)(C)C)c4)cc32)c1.

What is the InChIKey of 2-[3-tert-butyl-5-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole?

The InChIKey is DNCJSAFPTWEEOH-KHIDOSKGSA-N. The full InChI is InChI=1S/C47H56N4O/c1-9-17-31-24-25-48-44(26-31)50-42-21-15-14-20-38(42)39-23-22-36(30-43(39)50)52-37-28-34(47(6,7)8)27-35(29-37)51-41(13-5)46(40(12-4)49-51)45-32(10-2)18-16-19-33(45)11-3/h14-15,18,20-30,33,45H,9-13,16-17,19H2,1-8H3/t33-,45?/m0/s1.

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

2-[3-tert-butyl-5-[4-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole has a molecular weight of 692.99 g/mol, XLogP of 12.77, 11 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-[(6S)-2,6-diethylcyclohex-2-en-1-yl]-3,5-diethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).