CID 119079075

C32H28BN2P2 — CID 119079075

IUPAC—
SMILES[B]1N(CP(c2ccccc2)c2ccccc2)c2ccccc2N1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H28BN2P2/c1-5-15-27(16-6-1)36(28-17-7-2-8-18-28)25-34-31-23-13-14-24-32(31)35(33-34)26-37(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-24H,25-26H2
InChIKeyDNPYPYHANKTQRJ-UHFFFAOYSA-N
MW513.35 g/mol
LogP6.03
Rot. Bonds8

About CID 119079075

CID 119079075 (PubChem CID 119079075) has the molecular formula C32H28BN2P2 and a molecular weight of 513.35 g/mol.

Molecular Properties

Compound NameCID 119079075
PubChem CID119079075
Molecular FormulaC32H28BN2P2
Molecular Weight513.35 g/mol
Exact Mass513.18
IUPAC Name—
SMILES[B]1N(CP(c2ccccc2)c2ccccc2)c2ccccc2N1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H28BN2P2/c1-5-15-27(16-6-1)36(28-17-7-2-8-18-28)25-34-31-23-13-14-24-32(31)35(33-34)26-37(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-24H,25-26H2
InChIKeyDNPYPYHANKTQRJ-UHFFFAOYSA-N
XLogP6.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.35
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 119079075?
The IUPAC name of CID 119079075 (CID 119079075) is not available.
What is the SMILES notation for CID 119079075?
The canonical SMILES for CID 119079075 is [B]1N(CP(c2ccccc2)c2ccccc2)c2ccccc2N1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 119079075?
The InChIKey is DNPYPYHANKTQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BN2P2/c1-5-15-27(16-6-1)36(28-17-7-2-8-18-28)25-34-31-23-13-14-24-32(31)35(33-34)26-37(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-24H,25-26H2.
What are the key properties of CID 119079075?
CID 119079075 has a molecular weight of 513.35 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 119079075 is sourced from PubChem (CID 119079075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).