9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole

C49H50FN4O+ — CID 168761389

IUPAC9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole
SMILESCC(C)(C)c1cc(C[n+]2cn(-c3cccc(Oc4ccc5c6cc(F)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C49H50FN4O/c1-47(2,3)33-21-22-51-46(26-33)54-42-20-17-36(50)27-41(42)40-19-18-39(29-45(40)54)55-38-14-12-13-37(28-38)53-31-52(43-15-10-11-16-44(43)53)30-32-23-34(48(4,5)6)25-35(24-32)49(7,8)9/h10-29,31H,30H2,1-9H3/q+1
InChIKeyIWSZJWXBBYRLAH-UHFFFAOYSA-N
MW729.96 g/mol
LogP12.28
Rot. Bonds6

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole (PubChem CID 168761389) has the molecular formula C49H50FN4O+ and a molecular weight of 729.96 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole
PubChem CID168761389
Molecular FormulaC49H50FN4O+
Molecular Weight729.96 g/mol
Exact Mass729.40
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole
SMILESCC(C)(C)c1cc(C[n+]2cn(-c3cccc(Oc4ccc5c6cc(F)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C49H50FN4O/c1-47(2,3)33-21-22-51-46(26-33)54-42-20-17-36(50)27-41(42)40-19-18-39(29-45(40)54)55-38-14-12-13-37(28-38)53-31-52(43-15-10-11-16-44(43)53)30-32-23-34(48(4,5)6)25-35(24-32)49(7,8)9/h10-29,31H,30H2,1-9H3/q+1
InChIKeyIWSZJWXBBYRLAH-UHFFFAOYSA-N
XLogP12.28
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.96
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole (CID 168761389) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole is CC(C)(C)c1cc(C[n+]2cn(-c3cccc(Oc4ccc5c6cc(F)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole?
The InChIKey is IWSZJWXBBYRLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50FN4O/c1-47(2,3)33-21-22-51-46(26-33)54-42-20-17-36(50)27-41(42)40-19-18-39(29-45(40)54)55-38-14-12-13-37(28-38)53-31-52(43-15-10-11-16-44(43)53)30-32-23-34(48(4,5)6)25-35(24-32)49(7,8)9/h10-29,31H,30H2,1-9H3/q+1.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole?
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole has a molecular weight of 729.96 g/mol, XLogP of 12.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[(3,5-ditert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole is sourced from PubChem (CID 168761389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).