2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine

C49H35N3 — CID 118363115

IUPAC2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine
SMILESC1=CCNC(c2ccc(-c3cc(-c4cc5cccc6ccc7cccc4c7c65)cc(C4N=C(c5ccccc5)C=C(c5ccccc5)N4)c3)cc2)=C1
InChIInChI=1S/C49H35N3/c1-3-11-33(12-4-1)45-31-46(34-13-5-2-6-14-34)52-49(51-45)41-28-39(32-20-22-35(23-21-32)44-19-7-8-26-50-44)27-40(29-41)43-30-38-17-9-15-36-24-25-37-16-10-18-42(43)48(37)47(36)38/h1-25,27-31,49-51H,26H2
InChIKeyUGAXQINAQFJZGJ-UHFFFAOYSA-N
MW665.84 g/mol
LogP11.55
Rot. Bonds6

About 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine

2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine (PubChem CID 118363115) has the molecular formula C49H35N3 and a molecular weight of 665.84 g/mol. Its IUPAC name is 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine.

Molecular Properties

Compound Name2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine
PubChem CID118363115
Molecular FormulaC49H35N3
Molecular Weight665.84 g/mol
Exact Mass665.28
IUPAC Name2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine
SMILESC1=CCNC(c2ccc(-c3cc(-c4cc5cccc6ccc7cccc4c7c65)cc(C4N=C(c5ccccc5)C=C(c5ccccc5)N4)c3)cc2)=C1
InChIInChI=1S/C49H35N3/c1-3-11-33(12-4-1)45-31-46(34-13-5-2-6-14-34)52-49(51-45)41-28-39(32-20-22-35(23-21-32)44-19-7-8-26-50-44)27-40(29-41)43-30-38-17-9-15-36-24-25-37-16-10-18-42(43)48(37)47(36)38/h1-25,27-31,49-51H,26H2
InChIKeyUGAXQINAQFJZGJ-UHFFFAOYSA-N
XLogP11.55
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 511.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
The IUPAC name of 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine (CID 118363115) is 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine.
What is the SMILES notation for 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
The canonical SMILES for 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine is C1=CCNC(c2ccc(-c3cc(-c4cc5cccc6ccc7cccc4c7c65)cc(C4N=C(c5ccccc5)C=C(c5ccccc5)N4)c3)cc2)=C1.
What is the InChIKey of 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
The InChIKey is UGAXQINAQFJZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3/c1-3-11-33(12-4-1)45-31-46(34-13-5-2-6-14-34)52-49(51-45)41-28-39(32-20-22-35(23-21-32)44-19-7-8-26-50-44)27-40(29-41)43-30-38-17-9-15-36-24-25-37-16-10-18-42(43)48(37)47(36)38/h1-25,27-31,49-51H,26H2.
What are the key properties of 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine?
2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine has a molecular weight of 665.84 g/mol, XLogP of 11.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-pyren-4-ylphenyl]-4,6-diphenyl-1,2-dihydropyrimidine is sourced from PubChem (CID 118363115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).