2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine

C45H37N3 — CID 144734302

IUPAC2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESC/C=C\c1cc(-c2cc(-c3ccc(-c4ccc(C)nc4)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)ccc1CC
InChIInChI=1S/C45H37N3/c1-4-12-37-25-38(24-19-32(37)5-2)41-26-40(34-22-20-33(21-23-34)39-18-17-31(3)46-30-39)27-42(28-41)45-47-43(35-13-8-6-9-14-35)29-44(48-45)36-15-10-7-11-16-36/h4,6-30H,5H2,1-3H3/b12-4-
InChIKeyMVWQWGVHNCHFGR-QCDXTXTGSA-N
MW619.81 g/mol
LogP11.78
Rot. Bonds8

About 2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine

2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 144734302) has the molecular formula C45H37N3 and a molecular weight of 619.81 g/mol. Its IUPAC name is 2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
PubChem CID144734302
Molecular FormulaC45H37N3
Molecular Weight619.81 g/mol
Exact Mass619.30
IUPAC Name2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESC/C=C\c1cc(-c2cc(-c3ccc(-c4ccc(C)nc4)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)ccc1CC
InChIInChI=1S/C45H37N3/c1-4-12-37-25-38(24-19-32(37)5-2)41-26-40(34-22-20-33(21-23-34)39-18-17-31(3)46-30-39)27-42(28-41)45-47-43(35-13-8-6-9-14-35)29-44(48-45)36-15-10-7-11-16-36/h4,6-30H,5H2,1-3H3/b12-4-
InChIKeyMVWQWGVHNCHFGR-QCDXTXTGSA-N
XLogP11.78
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[6-ethyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]quinoline
CID 144775720
2-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 144734460
4-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159273767
2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 144734376
4-[4-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]phenyl]-2,6-bis(4-naphthalen-1-ylphenyl)pyrimidine
CID 145093833
4,6-diphenyl-2-[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 122549117
2-(3,5-diphenylphenyl)-4-phenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-phenyl-6-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163630452
4-(4-methylphenyl)-2-[3-(4-methylphenyl)phenyl]-6-phenylpyrimidine
CID 118345386
2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-5-(6-phenyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142734263
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
2-phenyl-4-(4-phenylphenyl)-6-[3-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-3-pyridinyl]phenyl]-1,3,5-triazine
CID 171832611
2-(4-methylphenyl)-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 129023209

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine (CID 144734302) is 2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine is C/C=C\c1cc(-c2cc(-c3ccc(-c4ccc(C)nc4)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)ccc1CC.
What is the InChIKey of 2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is MVWQWGVHNCHFGR-QCDXTXTGSA-N. The full InChI is InChI=1S/C45H37N3/c1-4-12-37-25-38(24-19-32(37)5-2)41-26-40(34-22-20-33(21-23-34)39-18-17-31(3)46-30-39)27-42(28-41)45-47-43(35-13-8-6-9-14-35)29-44(48-45)36-15-10-7-11-16-36/h4,6-30H,5H2,1-3H3/b12-4-.
What are the key properties of 2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 619.81 g/mol, XLogP of 11.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 144734302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).