CID 135043003

C31H27O4- — CID 135043003

IUPAC—
SMILESCOCOc1cc2ccccc2c2c1Cc1cc[cH-]c1Cc1c(OCOC)cc3ccccc3c1-2
InChIInChI=1S/C31H27O4/c1-32-18-34-28-16-22-8-3-5-12-24(22)30-26(28)14-20-10-7-11-21(20)15-27-29(35-19-33-2)17-23-9-4-6-13-25(23)31(27)30/h3-13,16-17H,14-15,18-19H2,1-2H3/q-1
InChIKeyHRVVBMMTPIMFJN-UHFFFAOYSA-N
MW463.55 g/mol
LogP6.84
Rot. Bonds6

About CID 135043003

CID 135043003 (PubChem CID 135043003) has the molecular formula C31H27O4- and a molecular weight of 463.55 g/mol.

Molecular Properties

Compound NameCID 135043003
PubChem CID135043003
Molecular FormulaC31H27O4-
Molecular Weight463.55 g/mol
Exact Mass463.19
IUPAC Name—
SMILESCOCOc1cc2ccccc2c2c1Cc1cc[cH-]c1Cc1c(OCOC)cc3ccccc3c1-2
InChIInChI=1S/C31H27O4/c1-32-18-34-28-16-22-8-3-5-12-24(22)30-26(28)14-20-10-7-11-21(20)15-27-29(35-19-33-2)17-23-9-4-6-13-25(23)31(27)30/h3-13,16-17H,14-15,18-19H2,1-2H3/q-1
InChIKeyHRVVBMMTPIMFJN-UHFFFAOYSA-N
XLogP6.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135043003?
The IUPAC name of CID 135043003 (CID 135043003) is not available.
What is the SMILES notation for CID 135043003?
The canonical SMILES for CID 135043003 is COCOc1cc2ccccc2c2c1Cc1cc[cH-]c1Cc1c(OCOC)cc3ccccc3c1-2.
What is the InChIKey of CID 135043003?
The InChIKey is HRVVBMMTPIMFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27O4/c1-32-18-34-28-16-22-8-3-5-12-24(22)30-26(28)14-20-10-7-11-21(20)15-27-29(35-19-33-2)17-23-9-4-6-13-25(23)31(27)30/h3-13,16-17H,14-15,18-19H2,1-2H3/q-1.
What are the key properties of CID 135043003?
CID 135043003 has a molecular weight of 463.55 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135043003 is sourced from PubChem (CID 135043003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).