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

C48H41N3 — CID 144734460

IUPAC2-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESC/C=C\c1cc(-c2cc(-c3ccc(-c4cccnc4C)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)c(/C=C\C)c(C)c1C
InChIInChI=1S/C48H41N3/c1-6-15-39-30-45(43(16-7-2)33(4)32(39)3)41-27-40(35-22-24-36(25-23-35)44-21-14-26-49-34(44)5)28-42(29-41)48-50-46(37-17-10-8-11-18-37)31-47(51-48)38-19-12-9-13-20-38/h6-31H,1-5H3/b15-6-,16-7-
InChIKeyNCUQCJJCRGRWJN-JYNHMFOOSA-N
MW659.88 g/mol
LogP12.87
Rot. Bonds8

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

2-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 144734460) has the molecular formula C48H41N3 and a molecular weight of 659.88 g/mol. Its IUPAC name is 2-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
PubChem CID144734460
Molecular FormulaC48H41N3
Molecular Weight659.88 g/mol
Exact Mass659.33
IUPAC Name2-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESC/C=C\c1cc(-c2cc(-c3ccc(-c4cccnc4C)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)c(/C=C\C)c(C)c1C
InChIInChI=1S/C48H41N3/c1-6-15-39-30-45(43(16-7-2)33(4)32(39)3)41-27-40(35-22-24-36(25-23-35)44-21-14-26-49-34(44)5)28-42(29-41)48-50-46(37-17-10-8-11-18-37)31-47(51-48)38-19-12-9-13-20-38/h6-31H,1-5H3/b15-6-,16-7-
InChIKeyNCUQCJJCRGRWJN-JYNHMFOOSA-N
XLogP12.87
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.88
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[3-[(Z)-but-1-enyl]-4-methylphenyl]-5-(2-methyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 144734388
methane;2-[3-[4-(2-methyl-3-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 158307635
2-methyl-3-(4-phenylphenyl)pyridine
CID 90167639
4,6-diphenyl-2-[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 122549117
2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-2-yl]-5-[3-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 144734293
2-[3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 144775601
4-[4-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]phenyl]-2,6-bis(4-naphthalen-1-ylphenyl)pyrimidine
CID 145093833
2-[3-[4-ethyl-3-[(Z)-prop-1-enyl]phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 144734302
4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]pyrimidine
CID 129292650
3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene
CID 143808978
2-phenyl-4,6-bis[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 134166118
2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 122416031

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 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) is 2-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine is C/C=C\c1cc(-c2cc(-c3ccc(-c4cccnc4C)cc3)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)c(/C=C\C)c(C)c1C.
What is the InChIKey of 2-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is NCUQCJJCRGRWJN-JYNHMFOOSA-N. The full InChI is InChI=1S/C48H41N3/c1-6-15-39-30-45(43(16-7-2)33(4)32(39)3)41-27-40(35-22-24-36(25-23-35)44-21-14-26-49-34(44)5)28-42(29-41)48-50-46(37-17-10-8-11-18-37)31-47(51-48)38-19-12-9-13-20-38/h6-31H,1-5H3/b15-6-,16-7-.
What are the key properties of 2-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
2-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 659.88 g/mol, XLogP of 12.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 144734460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).