CID 102319635

C38H27NO3 — CID 102319635

IUPAC—
SMILESCc1ccc(C2C3Cc4ccccc4CN3C3(C(=O)c4cccc5cccc3c45)C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C38H27NO3/c1-22-16-18-24(19-17-22)33-31-20-25-8-2-3-9-26(25)21-39(31)38(37(33)34(40)27-12-4-5-13-28(27)35(37)41)30-15-7-11-23-10-6-14-29(32(23)30)36(38)42/h2-19,31,33H,20-21H2,1H3
InChIKeyJLYQVQLENVOIQF-UHFFFAOYSA-N
MW545.64 g/mol
LogP6.83
Rot. Bonds1

About CID 102319635

CID 102319635 (PubChem CID 102319635) has the molecular formula C38H27NO3 and a molecular weight of 545.64 g/mol.

Molecular Properties

Compound NameCID 102319635
PubChem CID102319635
Molecular FormulaC38H27NO3
Molecular Weight545.64 g/mol
Exact Mass545.20
IUPAC Name—
SMILESCc1ccc(C2C3Cc4ccccc4CN3C3(C(=O)c4cccc5cccc3c45)C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C38H27NO3/c1-22-16-18-24(19-17-22)33-31-20-25-8-2-3-9-26(25)21-39(31)38(37(33)34(40)27-12-4-5-13-28(27)35(37)41)30-15-7-11-23-10-6-14-29(32(23)30)36(38)42/h2-19,31,33H,20-21H2,1H3
InChIKeyJLYQVQLENVOIQF-UHFFFAOYSA-N
XLogP6.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 102319635?
The IUPAC name of CID 102319635 (CID 102319635) is not available.
What is the SMILES notation for CID 102319635?
The canonical SMILES for CID 102319635 is Cc1ccc(C2C3Cc4ccccc4CN3C3(C(=O)c4cccc5cccc3c45)C23C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of CID 102319635?
The InChIKey is JLYQVQLENVOIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27NO3/c1-22-16-18-24(19-17-22)33-31-20-25-8-2-3-9-26(25)21-39(31)38(37(33)34(40)27-12-4-5-13-28(27)35(37)41)30-15-7-11-23-10-6-14-29(32(23)30)36(38)42/h2-19,31,33H,20-21H2,1H3.
What are the key properties of CID 102319635?
CID 102319635 has a molecular weight of 545.64 g/mol, XLogP of 6.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102319635 is sourced from PubChem (CID 102319635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).