CID 88970975

C42H30BN — CID 88970975

IUPAC—
SMILES[B]c1ccc(N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1
InChIInChI=1S/C42H30BN/c43-39-21-23-40(24-22-39)44(41-27-35(31-13-5-1-6-14-31)25-36(28-41)32-15-7-2-8-16-32)42-29-37(33-17-9-3-10-18-33)26-38(30-42)34-19-11-4-12-20-34/h1-30H
InChIKeyXGJWBWMUMJASLY-UHFFFAOYSA-N
MW559.52 g/mol
LogP10.62
Rot. Bonds7

About CID 88970975

CID 88970975 (PubChem CID 88970975) has the molecular formula C42H30BN and a molecular weight of 559.52 g/mol.

Molecular Properties

Compound NameCID 88970975
PubChem CID88970975
Molecular FormulaC42H30BN
Molecular Weight559.52 g/mol
Exact Mass559.25
IUPAC Name—
SMILES[B]c1ccc(N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1
InChIInChI=1S/C42H30BN/c43-39-21-23-40(24-22-39)44(41-27-35(31-13-5-1-6-14-31)25-36(28-41)32-15-7-2-8-16-32)42-29-37(33-17-9-3-10-18-33)26-38(30-42)34-19-11-4-12-20-34/h1-30H
InChIKeyXGJWBWMUMJASLY-UHFFFAOYSA-N
XLogP10.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88970975?
The IUPAC name of CID 88970975 (CID 88970975) is not available.
What is the SMILES notation for CID 88970975?
The canonical SMILES for CID 88970975 is [B]c1ccc(N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1.
What is the InChIKey of CID 88970975?
The InChIKey is XGJWBWMUMJASLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30BN/c43-39-21-23-40(24-22-39)44(41-27-35(31-13-5-1-6-14-31)25-36(28-41)32-15-7-2-8-16-32)42-29-37(33-17-9-3-10-18-33)26-38(30-42)34-19-11-4-12-20-34/h1-30H.
What are the key properties of CID 88970975?
CID 88970975 has a molecular weight of 559.52 g/mol, XLogP of 10.62, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88970975 is sourced from PubChem (CID 88970975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).