butane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine

C48H43N3 — CID 144734508

IUPACbutane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESCCCC.Cc1cc(-c2cccc(-c3cc(-c4ccc5c(c4)C=CCC5)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c2)ccn1
InChIInChI=1S/C44H33N3.C4H10/c1-30-23-38(21-22-45-30)35-17-10-18-36(25-35)39-26-40(37-20-19-31-11-8-9-16-34(31)24-37)28-41(27-39)44-46-42(32-12-4-2-5-13-32)29-43(47-44)33-14-6-3-7-15-33;1-3-4-2/h2-7,9-10,12-29H,8,11H2,1H3;3-4H2,1-2H3
InChIKeyRPKGLKXSXGFZJT-UHFFFAOYSA-N
MW661.89 g/mol
LogP12.95
Rot. Bonds7

About butane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine

butane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 144734508) has the molecular formula C48H43N3 and a molecular weight of 661.89 g/mol. Its IUPAC name is butane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Namebutane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
PubChem CID144734508
Molecular FormulaC48H43N3
Molecular Weight661.89 g/mol
Exact Mass661.35
IUPAC Namebutane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESCCCC.Cc1cc(-c2cccc(-c3cc(-c4ccc5c(c4)C=CCC5)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c2)ccn1
InChIInChI=1S/C44H33N3.C4H10/c1-30-23-38(21-22-45-30)35-17-10-18-36(25-35)39-26-40(37-20-19-31-11-8-9-16-34(31)24-37)28-41(27-39)44-46-42(32-12-4-2-5-13-32)29-43(47-44)33-14-6-3-7-15-33;1-3-4-2/h2-7,9-10,12-29H,8,11H2,1H3;3-4H2,1-2H3
InChIKeyRPKGLKXSXGFZJT-UHFFFAOYSA-N
XLogP12.95
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.89
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 144734254
2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 144734376
6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 147077186
4-(5,6-dihydronaphthalen-2-yl)-6-naphthalen-1-ylpyrimidine
CID 144884357
2-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(5,6-dihydronaphthalen-2-yl)phenyl]pentan-3-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384673
2-[3-(3,4-dihydroanthracen-9-yl)-5-(6-methyl-2-pyridinyl)phenyl]-4,6-diphenylpyrimidine;ethane
CID 144734499
9-[3-(5,6-dihydronaphthalen-2-yl)phenyl]-2,10-diphenylanthracene
CID 168993984
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
6-(3-bromophenyl)-1,2-dihydronaphthalene
CID 143742430
2-cyclohexa-1,5-dien-1-yl-4-[4-[2-[4-(5,6-dihydronaphthalen-2-yl)phenyl]propan-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384941
2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 144734393
4-(4-methylphenyl)-2-[3-(4-methylphenyl)phenyl]-6-phenylpyrimidine
CID 118345386

Frequently Asked Questions

What is the IUPAC name of butane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of butane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine (CID 144734508) is butane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for butane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for butane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine is CCCC.Cc1cc(-c2cccc(-c3cc(-c4ccc5c(c4)C=CCC5)cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c2)ccn1.
What is the InChIKey of butane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is RPKGLKXSXGFZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3.C4H10/c1-30-23-38(21-22-45-30)35-17-10-18-36(25-35)39-26-40(37-20-19-31-11-8-9-16-34(31)24-37)28-41(27-39)44-46-42(32-12-4-2-5-13-32)29-43(47-44)33-14-6-3-7-15-33;1-3-4-2/h2-7,9-10,12-29H,8,11H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
butane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 661.89 g/mol, XLogP of 12.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-[3-(5,6-dihydronaphthalen-2-yl)-5-[3-(2-methyl-4-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 144734508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).