CID 156622920

C39H29BN4O2 — CID 156622920

IUPAC—
SMILESCC1(C)c2ccc(Oc3ccc4c(c3)N(c3ccccn3)B(c3ccccc3)O4)cc2-n2[c-][n+](-c3ccccc3)c3cccc1c32
InChIInChI=1S/C39H29BN4O2/c1-39(2)31-21-19-29(24-34(31)43-26-42(28-14-7-4-8-15-28)33-17-11-16-32(39)38(33)43)45-30-20-22-36-35(25-30)44(37-18-9-10-23-41-37)40(46-36)27-12-5-3-6-13-27/h3-25H,1-2H3
InChIKeyKYLXRBKSPJWFGY-UHFFFAOYSA-N
MW596.50 g/mol
LogP7.46
Rot. Bonds5

About CID 156622920

CID 156622920 (PubChem CID 156622920) has the molecular formula C39H29BN4O2 and a molecular weight of 596.50 g/mol.

Molecular Properties

Compound NameCID 156622920
PubChem CID156622920
Molecular FormulaC39H29BN4O2
Molecular Weight596.50 g/mol
Exact Mass596.24
IUPAC Name—
SMILESCC1(C)c2ccc(Oc3ccc4c(c3)N(c3ccccn3)B(c3ccccc3)O4)cc2-n2[c-][n+](-c3ccccc3)c3cccc1c32
InChIInChI=1S/C39H29BN4O2/c1-39(2)31-21-19-29(24-34(31)43-26-42(28-14-7-4-8-15-28)33-17-11-16-32(39)38(33)43)45-30-20-22-36-35(25-30)44(37-18-9-10-23-41-37)40(46-36)27-12-5-3-6-13-27/h3-25H,1-2H3
InChIKeyKYLXRBKSPJWFGY-UHFFFAOYSA-N
XLogP7.46
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.50
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156622920?
The IUPAC name of CID 156622920 (CID 156622920) is not available.
What is the SMILES notation for CID 156622920?
The canonical SMILES for CID 156622920 is CC1(C)c2ccc(Oc3ccc4c(c3)N(c3ccccn3)B(c3ccccc3)O4)cc2-n2[c-][n+](-c3ccccc3)c3cccc1c32.
What is the InChIKey of CID 156622920?
The InChIKey is KYLXRBKSPJWFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29BN4O2/c1-39(2)31-21-19-29(24-34(31)43-26-42(28-14-7-4-8-15-28)33-17-11-16-32(39)38(33)43)45-30-20-22-36-35(25-30)44(37-18-9-10-23-41-37)40(46-36)27-12-5-3-6-13-27/h3-25H,1-2H3.
What are the key properties of CID 156622920?
CID 156622920 has a molecular weight of 596.50 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156622920 is sourced from PubChem (CID 156622920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).