2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole

C77H80N4O — CID 158157605

About 2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole

2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole (PubChem CID 158157605) has the molecular formula C77H80N4O and a molecular weight of 1077.51 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole
• PubChem CID: 158157605
• Molecular Formula: C77H80N4O
• Molecular Weight: 1077.51 g/mol
• Exact Mass: 1076.63
• IUPAC Name: 2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole
• SMILES: CC(C)(C)c1cc(Oc2ccc3c4cc(C(C)(C)c5ccccc5)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2[c-][n+](-c3cc(-c4ccccc4)cc(C(C)(C)C)c3)c(C(C)(C)c3ccccc3)c2C(C)(C)c2ccccc2)c1
• InChI: InChI=1S/C77H80N4O/c1-72(2,3)57-40-41-78-69(48-57)81-67-39-36-58(75(10,11)54-30-22-17-23-31-54)47-66(67)65-38-37-63(50-68(65)81)82-64-46-60(74(7,8)9)45-62(49-64)80-51-79(61-43-53(52-28-20-16-21-29-52)42-59(44-61)73(4,5)6)70(76(12,13)55-32-24-18-25-33-55)71(80)77(14,15)56-34-26-19-27-35-56/h16-50H,1-15H3
• InChIKey: WBNHRKLZXUCUDP-UHFFFAOYSA-N
• XLogP: 19.38
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.51
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole (CID 158157605) is 2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole.

What is the SMILES notation for 2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole?

The canonical SMILES for 2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole is CC(C)(C)c1cc(Oc2ccc3c4cc(C(C)(C)c5ccccc5)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2[c-][n+](-c3cc(-c4ccccc4)cc(C(C)(C)C)c3)c(C(C)(C)c3ccccc3)c2C(C)(C)c2ccccc2)c1.

What is the InChIKey of 2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole?

The InChIKey is WBNHRKLZXUCUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H80N4O/c1-72(2,3)57-40-41-78-69(48-57)81-67-39-36-58(75(10,11)54-30-22-17-23-31-54)47-66(67)65-38-37-63(50-68(65)81)82-64-46-60(74(7,8)9)45-62(49-64)80-51-79(61-43-53(52-28-20-16-21-29-52)42-59(44-61)73(4,5)6)70(76(12,13)55-32-24-18-25-33-55)71(80)77(14,15)56-34-26-19-27-35-56/h16-50H,1-15H3.

What are the key properties of 2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole?

2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole has a molecular weight of 1077.51 g/mol, XLogP of 19.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[3-(3-tert-butyl-5-phenylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole is sourced from PubChem (CID 158157605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).