2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C44H45N4O+ — CID 176782830

IUPAC2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5C[NH+](C67CC8CC(CC(C8)C6)C7)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C44H44N4O/c1-43(2,3)32-17-18-45-42(22-32)48-38-12-5-4-11-36(38)37-16-15-35(24-41(37)48)49-34-10-8-9-33(23-34)46-28-47(40-14-7-6-13-39(40)46)44-25-29-19-30(26-44)21-31(20-29)27-44/h4-18,22-24,29-31H,19-21,25-28H2,1-3H3/p+1
InChIKeyHFZKRCHIEIGCJL-UHFFFAOYSA-O
MW645.87 g/mol
LogP9.86
Rot. Bonds5

About 2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 176782830) has the molecular formula C44H45N4O+ and a molecular weight of 645.87 g/mol. Its IUPAC name is 2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID176782830
Molecular FormulaC44H45N4O+
Molecular Weight645.87 g/mol
Exact Mass645.36
IUPAC Name2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5C[NH+](C67CC8CC(CC(C8)C6)C7)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C44H44N4O/c1-43(2,3)32-17-18-45-42(22-32)48-38-12-5-4-11-36(38)37-16-15-35(24-41(37)48)49-34-10-8-9-33(23-34)46-28-47(40-14-7-6-13-39(40)46)44-25-29-19-30(26-44)21-31(20-29)27-44/h4-18,22-24,29-31H,19-21,25-28H2,1-3H3/p+1
InChIKeyHFZKRCHIEIGCJL-UHFFFAOYSA-O
XLogP9.86
TPSA34.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.87
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-(4-tert-butyl-2-pyridinyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 176782573
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 176782620
2-[3-[3-(2-bicyclo[2.2.1]heptanyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176781807
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(dideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176635688
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole
CID 159074989
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-dibenzofuran-3-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 176783428
2-[3-(6-tert-butyl-3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606525
5-(4-tert-butyl-2-pyridinyl)-11-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]indolo[3,2-b]carbazole
CID 176782965
2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155652676
2-[3-[5-tert-butyl-3-(2-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651962
2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole
CID 162696304
9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-(2,6-dimethyl-4-phenylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 176783142

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 176782830) is 2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5C[NH+](C67CC8CC(CC(C8)C6)C7)c6ccccc65)c4)cc32)c1.
What is the InChIKey of 2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is HFZKRCHIEIGCJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H44N4O/c1-43(2,3)32-17-18-45-42(22-32)48-38-12-5-4-11-36(38)37-16-15-35(24-41(37)48)49-34-10-8-9-33(23-34)46-28-47(40-14-7-6-13-39(40)46)44-25-29-19-30(26-44)21-31(20-29)27-44/h4-18,22-24,29-31H,19-21,25-28H2,1-3H3/p+1.
What are the key properties of 2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 645.87 g/mol, XLogP of 9.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-adamantyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 176782830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).