5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium

C37H24N5O+ — CID 162772046

IUPAC5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium
SMILESc1ccc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+]6c7ccccc7nc-6c6ccccc65)c4)cc32)nc1
InChIInChI=1S/C37H24N5O/c1-5-16-33-28(12-1)29-20-19-27(23-35(29)42(33)36-18-7-8-21-38-36)43-26-11-9-10-25(22-26)40-24-41-34-17-6-3-14-31(34)39-37(41)30-13-2-4-15-32(30)40/h1-24H/q+1
InChIKeyBHDPSIIAQCROJN-UHFFFAOYSA-N
MW554.63 g/mol
LogP8.18
Rot. Bonds4

About 5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium

5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium (PubChem CID 162772046) has the molecular formula C37H24N5O+ and a molecular weight of 554.63 g/mol. Its IUPAC name is 5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium.

Molecular Properties

Compound Name5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium
PubChem CID162772046
Molecular FormulaC37H24N5O+
Molecular Weight554.63 g/mol
Exact Mass554.20
IUPAC Name5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium
SMILESc1ccc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+]6c7ccccc7nc-6c6ccccc65)c4)cc32)nc1
InChIInChI=1S/C37H24N5O/c1-5-16-33-28(12-1)29-20-19-27(23-35(29)42(33)36-18-7-8-21-38-36)43-26-11-9-10-25(22-26)40-24-41-34-17-6-3-14-31(34)39-37(41)30-13-2-4-15-32(30)40/h1-24H/q+1
InChIKeyBHDPSIIAQCROJN-UHFFFAOYSA-N
XLogP8.18
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-indazol-2-ylphenoxy)-9-pyridin-2-ylcarbazole
CID 140730409
2-(3-pyrazol-1-ylphenoxy)-9-pyridin-2-ylcarbazole
CID 140794986
3-[3-(1-methylbenzimidazol-2-yl)phenoxy]-11-phenyl-5-pyridin-2-ylindolo[3,2-b]carbazole
CID 140954841
2-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 160515373
9-pyridin-2-yl-2-(3-quinolin-2-ylphenoxy)carbazole
CID 161376299
22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene
CID 176821515
[2-[2-[3-(3-methylbenzimidazol-3-ium-1-yl)phenoxy]carbazol-9-yl]-4-pyridinyl]-triphenylsilane
CID 174134425
1-methyl-3-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-benzo[e]benzimidazole
CID 164731668
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide
CID 137364561
4-(9-pyridin-2-ylcarbazol-2-yl)oxy-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 140950405
2-[3-(4-phenyltriazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 170654817
2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]selenopheno[3,2-c]pyrazole
CID 140731336

Frequently Asked Questions

What is the IUPAC name of 5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium?
The IUPAC name of 5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium (CID 162772046) is 5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium.
What is the SMILES notation for 5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium?
The canonical SMILES for 5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium is c1ccc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+]6c7ccccc7nc-6c6ccccc65)c4)cc32)nc1.
What is the InChIKey of 5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium?
The InChIKey is BHDPSIIAQCROJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N5O/c1-5-16-33-28(12-1)29-20-19-27(23-35(29)42(33)36-18-7-8-21-38-36)43-26-11-9-10-25(22-26)40-24-41-34-17-6-3-14-31(34)39-37(41)30-13-2-4-15-32(30)40/h1-24H/q+1.
What are the key properties of 5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium?
5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium has a molecular weight of 554.63 g/mol, XLogP of 8.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]benzimidazolo[1,2-c]quinazolin-7-ium is sourced from PubChem (CID 162772046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).