2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole

C49H60N4O — CID 153417756

About 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole (PubChem CID 153417756) has the molecular formula C49H60N4O and a molecular weight of 721.05 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
• PubChem CID: 153417756
• Molecular Formula: C49H60N4O
• Molecular Weight: 721.05 g/mol
• Exact Mass: 720.48
• IUPAC Name: 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
• SMILES: CCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(C6C(C(C)C)=C[C@H](C)C[C@@H]6C(C)C)c5C)cc(C(C)(C)C)c4)cc32)c1
• InChI: InChI=1S/C49H60N4O/c1-12-13-16-35-21-22-50-46(25-35)52-44-18-15-14-17-40(44)41-20-19-38(29-45(41)52)54-39-27-36(49(9,10)11)26-37(28-39)53-34(8)47(33(7)51-53)48-42(30(2)3)23-32(6)24-43(48)31(4)5/h14-15,17-23,25-32,43,48H,12-13,16,24H2,1-11H3/t32-,43+,48?/m0/s1
• InChIKey: VPAOUDABZWLEOZ-BPLBQCTFSA-N
• XLogP: 13.39
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.05
LogP ≤ 5	13.39
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-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole (CID 153417756) is 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole is CCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(C6C(C(C)C)=C[C@H](C)C[C@@H]6C(C)C)c5C)cc(C(C)(C)C)c4)cc32)c1.

What is the InChIKey of 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole?

The InChIKey is VPAOUDABZWLEOZ-BPLBQCTFSA-N. The full InChI is InChI=1S/C49H60N4O/c1-12-13-16-35-21-22-50-46(25-35)52-44-18-15-14-17-40(44)41-20-19-38(29-45(41)52)54-39-27-36(49(9,10)11)26-37(28-39)53-34(8)47(33(7)51-53)48-42(30(2)3)23-32(6)24-43(48)31(4)5/h14-15,17-23,25-32,43,48H,12-13,16,24H2,1-11H3/t32-,43+,48?/m0/s1.

What are the key properties of 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole?

2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole has a molecular weight of 721.05 g/mol, XLogP of 13.39, 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-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).