CID 101235260

C42H30O4 — CID 101235260

IUPAC—
SMILESCc1ccc(C(=O)C2C3(CC(O)(c4ccc(C)cc4)C24C(=O)c2cccc5cccc4c25)C(=O)c2cccc4cccc3c24)cc1
InChIInChI=1S/C42H30O4/c1-24-15-19-28(20-16-24)36(43)37-40(32-13-5-9-26-7-3-11-30(34(26)32)38(40)44)23-41(46,29-21-17-25(2)18-22-29)42(37)33-14-6-10-27-8-4-12-31(35(27)33)39(42)45/h3-22,37,46H,23H2,1-2H3
InChIKeyRLRYAEBDPKUNCG-UHFFFAOYSA-N
MW598.70 g/mol
LogP7.97
Rot. Bonds3

About CID 101235260

CID 101235260 (PubChem CID 101235260) has the molecular formula C42H30O4 and a molecular weight of 598.70 g/mol.

Molecular Properties

Compound NameCID 101235260
PubChem CID101235260
Molecular FormulaC42H30O4
Molecular Weight598.70 g/mol
Exact Mass598.21
IUPAC Name—
SMILESCc1ccc(C(=O)C2C3(CC(O)(c4ccc(C)cc4)C24C(=O)c2cccc5cccc4c25)C(=O)c2cccc4cccc3c24)cc1
InChIInChI=1S/C42H30O4/c1-24-15-19-28(20-16-24)36(43)37-40(32-13-5-9-26-7-3-11-30(34(26)32)38(40)44)23-41(46,29-21-17-25(2)18-22-29)42(37)33-14-6-10-27-8-4-12-31(35(27)33)39(42)45/h3-22,37,46H,23H2,1-2H3
InChIKeyRLRYAEBDPKUNCG-UHFFFAOYSA-N
XLogP7.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 101235260?
The IUPAC name of CID 101235260 (CID 101235260) is not available.
What is the SMILES notation for CID 101235260?
The canonical SMILES for CID 101235260 is Cc1ccc(C(=O)C2C3(CC(O)(c4ccc(C)cc4)C24C(=O)c2cccc5cccc4c25)C(=O)c2cccc4cccc3c24)cc1.
What is the InChIKey of CID 101235260?
The InChIKey is RLRYAEBDPKUNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30O4/c1-24-15-19-28(20-16-24)36(43)37-40(32-13-5-9-26-7-3-11-30(34(26)32)38(40)44)23-41(46,29-21-17-25(2)18-22-29)42(37)33-14-6-10-27-8-4-12-31(35(27)33)39(42)45/h3-22,37,46H,23H2,1-2H3.
What are the key properties of CID 101235260?
CID 101235260 has a molecular weight of 598.70 g/mol, XLogP of 7.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101235260 is sourced from PubChem (CID 101235260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).