4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine

C45H30NO+ — CID 142352868

IUPAC4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine
SMILESC1=C(c2ccccc2)C=C(c2ccccc2)NC1c1cccc2[oH+]c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3c12
InChIInChI=1S/C45H29NO/c1-3-9-28(10-4-1)34-26-39(29-11-5-2-6-12-29)46-40(27-34)37-15-8-16-42-45(37)38-25-33(21-24-41(38)47-42)35-22-19-32-18-17-30-13-7-14-31-20-23-36(35)44(32)43(30)31/h1-27,40,46H/p+1
InChIKeyAXTDMWSQHPCZRG-UHFFFAOYSA-O
MW600.74 g/mol
LogP12.03
Rot. Bonds4

About 4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine

4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine (PubChem CID 142352868) has the molecular formula C45H30NO+ and a molecular weight of 600.74 g/mol. Its IUPAC name is 4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine.

Molecular Properties

Compound Name4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine
PubChem CID142352868
Molecular FormulaC45H30NO+
Molecular Weight600.74 g/mol
Exact Mass600.23
IUPAC Name4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine
SMILESC1=C(c2ccccc2)C=C(c2ccccc2)NC1c1cccc2[oH+]c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3c12
InChIInChI=1S/C45H29NO/c1-3-9-28(10-4-1)34-26-39(29-11-5-2-6-12-29)46-40(27-34)37-15-8-16-42-45(37)38-25-33(21-24-41(38)47-42)35-22-19-32-18-17-30-13-7-14-31-20-23-36(35)44(32)43(30)31/h1-27,40,46H/p+1
InChIKeyAXTDMWSQHPCZRG-UHFFFAOYSA-O
XLogP12.03
TPSA24.83 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 512.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene
CID 59758450
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
2-naphthalen-2-yl-4-phenyl-6-(3-phenylphenyl)-1,2-dihydropyridine
CID 145212320
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494
6-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]-2,4-dinaphthalen-2-ylbenzo[h]quinoline
CID 121441241
1-[2-(4-phenyl-3-pyren-1-ylphenyl)phenyl]pyrene
CID 169303152
1-[4-naphthalen-1-yl-3-(3-phenyl-4-pyren-1-ylphenyl)phenyl]pyrene
CID 169303234

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine?
The IUPAC name of 4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine (CID 142352868) is 4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine.
What is the SMILES notation for 4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine?
The canonical SMILES for 4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine is C1=C(c2ccccc2)C=C(c2ccccc2)NC1c1cccc2[oH+]c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3c12.
What is the InChIKey of 4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine?
The InChIKey is AXTDMWSQHPCZRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H29NO/c1-3-9-28(10-4-1)34-26-39(29-11-5-2-6-12-29)46-40(27-34)37-15-8-16-42-45(37)38-25-33(21-24-41(38)47-42)35-22-19-32-18-17-30-13-7-14-31-20-23-36(35)44(32)43(30)31/h1-27,40,46H/p+1.
What are the key properties of 4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine?
4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine has a molecular weight of 600.74 g/mol, XLogP of 12.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-(8-pyren-1-yldibenzofuran-5-ium-1-yl)-1,2-dihydropyridine is sourced from PubChem (CID 142352868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).