4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C48H31BrN2 — CID 129227929

IUPAC4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESBrc1ccc2ccccc2c1-c1c(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cc2)ccc2ccccc12
InChIInChI=1S/C48H31BrN2/c49-43-30-28-35-14-8-10-18-41(35)47(43)46-40-17-9-7-13-34(40)27-29-42(46)36-21-25-38(26-22-36)45-31-44(50-48(51-45)39-15-5-2-6-16-39)37-23-19-33(20-24-37)32-11-3-1-4-12-32/h1-31H
InChIKeyZMJCYKLYUMBIPX-UHFFFAOYSA-N
MW715.69 g/mol
LogP13.55
Rot. Bonds6

About 4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 129227929) has the molecular formula C48H31BrN2 and a molecular weight of 715.69 g/mol. Its IUPAC name is 4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID129227929
Molecular FormulaC48H31BrN2
Molecular Weight715.69 g/mol
Exact Mass714.17
IUPAC Name4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESBrc1ccc2ccccc2c1-c1c(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cc2)ccc2ccccc12
InChIInChI=1S/C48H31BrN2/c49-43-30-28-35-14-8-10-18-41(35)47(43)46-40-17-9-7-13-34(40)27-29-42(46)36-21-25-38(26-22-36)45-31-44(50-48(51-45)39-15-5-2-6-16-39)37-23-19-33(20-24-37)32-11-3-1-4-12-32/h1-31H
InChIKeyZMJCYKLYUMBIPX-UHFFFAOYSA-N
XLogP13.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.69
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 129227929) is 4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is Brc1ccc2ccccc2c1-c1c(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cc2)ccc2ccccc12.
What is the InChIKey of 4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is ZMJCYKLYUMBIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31BrN2/c49-43-30-28-35-14-8-10-18-41(35)47(43)46-40-17-9-7-13-34(40)27-29-42(46)36-21-25-38(26-22-36)45-31-44(50-48(51-45)39-15-5-2-6-16-39)37-23-19-33(20-24-37)32-11-3-1-4-12-32/h1-31H.
What are the key properties of 4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 715.69 g/mol, XLogP of 13.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 129227929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).