CID 132991801

C72H48O8 — CID 132991801

IUPAC—
SMILESCc1cc(C)c2cc1C1(OOC3(c4cc(c(C)cc4C)C4(OOC25c2ccccc2C(=O)c2ccccc25)c2ccccc2C(=O)c2ccccc24)c2ccccc2C(=O)c2ccccc23)c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C72H48O8/c1-41-37-42(2)62-39-61(41)69(53-29-13-5-21-45(53)65(73)46-22-6-14-30-54(46)69)77-78-71(57-33-17-9-25-49(57)67(75)50-26-10-18-34-58(50)71)63-40-64(44(4)38-43(63)3)72(59-35-19-11-27-51(59)68(76)52-28-12-20-36-60(52)72)80-79-70(62)55-31-15-7-23-47(55)66(74)48-24-8-16-32-56(48)70/h5-40H,1-4H3
InChIKeyBQLLFYGHLQIQBD-UHFFFAOYSA-N
MW1041.17 g/mol
LogP13.88
Rot. Bonds

About CID 132991801

CID 132991801 (PubChem CID 132991801) has the molecular formula C72H48O8 and a molecular weight of 1041.17 g/mol.

Molecular Properties

Compound NameCID 132991801
PubChem CID132991801
Molecular FormulaC72H48O8
Molecular Weight1041.17 g/mol
Exact Mass1040.33
IUPAC Name—
SMILESCc1cc(C)c2cc1C1(OOC3(c4cc(c(C)cc4C)C4(OOC25c2ccccc2C(=O)c2ccccc25)c2ccccc2C(=O)c2ccccc24)c2ccccc2C(=O)c2ccccc23)c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C72H48O8/c1-41-37-42(2)62-39-61(41)69(53-29-13-5-21-45(53)65(73)46-22-6-14-30-54(46)69)77-78-71(57-33-17-9-25-49(57)67(75)50-26-10-18-34-58(50)71)63-40-64(44(4)38-43(63)3)72(59-35-19-11-27-51(59)68(76)52-28-12-20-36-60(52)72)80-79-70(62)55-31-15-7-23-47(55)66(74)48-24-8-16-32-56(48)70/h5-40H,1-4H3
InChIKeyBQLLFYGHLQIQBD-UHFFFAOYSA-N
XLogP13.88
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.17
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze CID 132991801 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 132991801?
The IUPAC name of CID 132991801 (CID 132991801) is not available.
What is the SMILES notation for CID 132991801?
The canonical SMILES for CID 132991801 is Cc1cc(C)c2cc1C1(OOC3(c4cc(c(C)cc4C)C4(OOC25c2ccccc2C(=O)c2ccccc25)c2ccccc2C(=O)c2ccccc24)c2ccccc2C(=O)c2ccccc23)c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of CID 132991801?
The InChIKey is BQLLFYGHLQIQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48O8/c1-41-37-42(2)62-39-61(41)69(53-29-13-5-21-45(53)65(73)46-22-6-14-30-54(46)69)77-78-71(57-33-17-9-25-49(57)67(75)50-26-10-18-34-58(50)71)63-40-64(44(4)38-43(63)3)72(59-35-19-11-27-51(59)68(76)52-28-12-20-36-60(52)72)80-79-70(62)55-31-15-7-23-47(55)66(74)48-24-8-16-32-56(48)70/h5-40H,1-4H3.
What are the key properties of CID 132991801?
CID 132991801 has a molecular weight of 1041.17 g/mol, XLogP of 13.88, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132991801 is sourced from PubChem (CID 132991801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).