4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine

C47H31FN2O — CID 168802835

IUPAC4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine
SMILESFc1cc(-c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C47H31FN2O/c48-39-28-35(27-36(29-39)44-31-43(32-15-5-1-6-16-32)49-46(50-44)33-17-7-2-8-18-33)34-25-26-41-40-23-13-14-24-42(40)47(51-45(41)30-34,37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-31H
InChIKeyBPEPAQJBJPVROK-UHFFFAOYSA-N
MW658.78 g/mol
LogP11.64
Rot. Bonds6

About 4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine

4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine (PubChem CID 168802835) has the molecular formula C47H31FN2O and a molecular weight of 658.78 g/mol. Its IUPAC name is 4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine
PubChem CID168802835
Molecular FormulaC47H31FN2O
Molecular Weight658.78 g/mol
Exact Mass658.24
IUPAC Name4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine
SMILESFc1cc(-c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C47H31FN2O/c48-39-28-35(27-36(29-39)44-31-43(32-15-5-1-6-16-32)49-46(50-44)33-17-7-2-8-18-33)34-25-26-41-40-23-13-14-24-42(40)47(51-45(41)30-34,37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-31H
InChIKeyBPEPAQJBJPVROK-UHFFFAOYSA-N
XLogP11.64
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine (CID 168802835) is 4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine is Fc1cc(-c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine?
The InChIKey is BPEPAQJBJPVROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31FN2O/c48-39-28-35(27-36(29-39)44-31-43(32-15-5-1-6-16-32)49-46(50-44)33-17-7-2-8-18-33)34-25-26-41-40-23-13-14-24-42(40)47(51-45(41)30-34,37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-31H.
What are the key properties of 4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine?
4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine has a molecular weight of 658.78 g/mol, XLogP of 11.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6,6-diphenylbenzo[c]chromen-3-yl)-5-fluorophenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 168802835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).