5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine

C50H40N2 — CID 90293327

IUPAC5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine
SMILESCc1cc(C)cc(-c2cc3c(-c4ccccc4)cc4c(-c5cnc(C)cc5C)cc(-c5cnc(C)cc5C)c5cc(-c6ccccc6)c(c2)c3c45)c1
InChIInChI=1S/C50H40N2/c1-29-17-30(2)19-37(18-29)38-22-43-39(35-13-9-7-10-14-35)24-45-41(47-27-51-33(5)20-31(47)3)26-42(48-28-52-34(6)21-32(48)4)46-25-40(36-15-11-8-12-16-36)44(23-38)49(43)50(45)46/h7-28H,1-6H3
InChIKeyUEZLAQWYIXINLQ-UHFFFAOYSA-N
MW668.88 g/mol
LogP13.56
Rot. Bonds5

About 5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine

5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine (PubChem CID 90293327) has the molecular formula C50H40N2 and a molecular weight of 668.88 g/mol. Its IUPAC name is 5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine.

Molecular Properties

Compound Name5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine
PubChem CID90293327
Molecular FormulaC50H40N2
Molecular Weight668.88 g/mol
Exact Mass668.32
IUPAC Name5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine
SMILESCc1cc(C)cc(-c2cc3c(-c4ccccc4)cc4c(-c5cnc(C)cc5C)cc(-c5cnc(C)cc5C)c5cc(-c6ccccc6)c(c2)c3c45)c1
InChIInChI=1S/C50H40N2/c1-29-17-30(2)19-37(18-29)38-22-43-39(35-13-9-7-10-14-35)24-45-41(47-27-51-33(5)20-31(47)3)26-42(48-28-52-34(6)21-32(48)4)46-25-40(36-15-11-8-12-16-36)44(23-38)49(43)50(45)46/h7-28H,1-6H3
InChIKeyUEZLAQWYIXINLQ-UHFFFAOYSA-N
XLogP13.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine?
The IUPAC name of 5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine (CID 90293327) is 5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine.
What is the SMILES notation for 5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine?
The canonical SMILES for 5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine is Cc1cc(C)cc(-c2cc3c(-c4ccccc4)cc4c(-c5cnc(C)cc5C)cc(-c5cnc(C)cc5C)c5cc(-c6ccccc6)c(c2)c3c45)c1.
What is the InChIKey of 5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine?
The InChIKey is UEZLAQWYIXINLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2/c1-29-17-30(2)19-37(18-29)38-22-43-39(35-13-9-7-10-14-35)24-45-41(47-27-51-33(5)20-31(47)3)26-42(48-28-52-34(6)21-32(48)4)46-25-40(36-15-11-8-12-16-36)44(23-38)49(43)50(45)46/h7-28H,1-6H3.
What are the key properties of 5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine?
5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine has a molecular weight of 668.88 g/mol, XLogP of 13.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(3,5-dimethylphenyl)-3-(4,6-dimethyl-3-pyridinyl)-5,9-diphenylpyren-1-yl]-2,4-dimethylpyridine is sourced from PubChem (CID 90293327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).