CID 163745467

C48H31N3 — CID 163745467

IUPAC—
SMILESc1ccc(-c2cc(-c3ccccc3)nc(N3C4(c5ccccc5-c5ccccc54)c4ccccc4C34c3ccccc3-c3ccccc34)n2)cc1
InChIInChI=1S/C48H31N3/c1-3-17-32(18-4-1)44-31-45(33-19-5-2-6-20-33)50-46(49-44)51-47(38-25-11-7-21-34(38)35-22-8-12-26-39(35)47)42-29-15-16-30-43(42)48(51)40-27-13-9-23-36(40)37-24-10-14-28-41(37)48/h1-31H
InChIKeyLLMCFTIYKQBUJJ-UHFFFAOYSA-N
MW649.80 g/mol
LogP10.88
Rot. Bonds3

About CID 163745467

CID 163745467 (PubChem CID 163745467) has the molecular formula C48H31N3 and a molecular weight of 649.80 g/mol.

Molecular Properties

Compound NameCID 163745467
PubChem CID163745467
Molecular FormulaC48H31N3
Molecular Weight649.80 g/mol
Exact Mass649.25
IUPAC Name—
SMILESc1ccc(-c2cc(-c3ccccc3)nc(N3C4(c5ccccc5-c5ccccc54)c4ccccc4C34c3ccccc3-c3ccccc34)n2)cc1
InChIInChI=1S/C48H31N3/c1-3-17-32(18-4-1)44-31-45(33-19-5-2-6-20-33)50-46(49-44)51-47(38-25-11-7-21-34(38)35-22-8-12-26-39(35)47)42-29-15-16-30-43(42)48(51)40-27-13-9-23-36(40)37-24-10-14-28-41(37)48/h1-31H
InChIKeyLLMCFTIYKQBUJJ-UHFFFAOYSA-N
XLogP10.88
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.80
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
2,4-diphenyl-6-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 130375062
2-[2-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 146367918
4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 134272105
4-(9,9-dimethylfluoren-2-yl)-2,6-diphenylpyrimidine
CID 139366503
14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 67472191
2,4-diphenyl-6-[4-(2,9,9-triphenylfluoren-3-yl)phenyl]pyrimidine
CID 137413883
4-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 121450608
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 121450738
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
CID 134451054
CID 134451054
2,4-diphenyl-6-(3-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-ylphenyl)pyrimidine
CID 155123113

Frequently Asked Questions

What is the IUPAC name of CID 163745467?
The IUPAC name of CID 163745467 (CID 163745467) is not available.
What is the SMILES notation for CID 163745467?
The canonical SMILES for CID 163745467 is c1ccc(-c2cc(-c3ccccc3)nc(N3C4(c5ccccc5-c5ccccc54)c4ccccc4C34c3ccccc3-c3ccccc34)n2)cc1.
What is the InChIKey of CID 163745467?
The InChIKey is LLMCFTIYKQBUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3/c1-3-17-32(18-4-1)44-31-45(33-19-5-2-6-20-33)50-46(49-44)51-47(38-25-11-7-21-34(38)35-22-8-12-26-39(35)47)42-29-15-16-30-43(42)48(51)40-27-13-9-23-36(40)37-24-10-14-28-41(37)48/h1-31H.
What are the key properties of CID 163745467?
CID 163745467 has a molecular weight of 649.80 g/mol, XLogP of 10.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163745467 is sourced from PubChem (CID 163745467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).