CID 123165130

C42H37BN6OP — CID 123165130

IUPAC—
SMILESCC(C)(P)C(C)(C)O[B]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C42H37BN6OP/c1-41(2,42(3,4)51)50-43-34-26-32(39-46-35(28-17-9-5-10-18-28)44-36(47-39)29-19-11-6-12-20-29)25-33(27-34)40-48-37(30-21-13-7-14-22-30)45-38(49-40)31-23-15-8-16-24-31/h5-27H,51H2,1-4H3
InChIKeyUZNBMWOONDESOL-UHFFFAOYSA-N
MW683.59 g/mol
LogP8.75
Rot. Bonds10

About CID 123165130

CID 123165130 (PubChem CID 123165130) has the molecular formula C42H37BN6OP and a molecular weight of 683.59 g/mol.

Molecular Properties

Compound NameCID 123165130
PubChem CID123165130
Molecular FormulaC42H37BN6OP
Molecular Weight683.59 g/mol
Exact Mass683.29
IUPAC Name—
SMILESCC(C)(P)C(C)(C)O[B]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C42H37BN6OP/c1-41(2,42(3,4)51)50-43-34-26-32(39-46-35(28-17-9-5-10-18-28)44-36(47-39)29-19-11-6-12-20-29)25-33(27-34)40-48-37(30-21-13-7-14-22-30)45-38(49-40)31-23-15-8-16-24-31/h5-27H,51H2,1-4H3
InChIKeyUZNBMWOONDESOL-UHFFFAOYSA-N
XLogP8.75
TPSA86.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.59
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 123165130?
The IUPAC name of CID 123165130 (CID 123165130) is not available.
What is the SMILES notation for CID 123165130?
The canonical SMILES for CID 123165130 is CC(C)(P)C(C)(C)O[B]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of CID 123165130?
The InChIKey is UZNBMWOONDESOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37BN6OP/c1-41(2,42(3,4)51)50-43-34-26-32(39-46-35(28-17-9-5-10-18-28)44-36(47-39)29-19-11-6-12-20-29)25-33(27-34)40-48-37(30-21-13-7-14-22-30)45-38(49-40)31-23-15-8-16-24-31/h5-27H,51H2,1-4H3.
What are the key properties of CID 123165130?
CID 123165130 has a molecular weight of 683.59 g/mol, XLogP of 8.75, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123165130 is sourced from PubChem (CID 123165130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).