CID 123723075

C34H30BN2O2 — CID 123723075

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1
InChIInChI=1S/C34H30BN2O2/c1-33(2,38)34(3,4)39-35-25-14-10-12-23(20-25)22-11-9-13-24(19-22)30-21-36-31-28-17-7-5-15-26(28)27-16-6-8-18-29(27)32(31)37-30/h5-21,38H,1-4H3
InChIKeyXCIRIHKAVRTIAF-UHFFFAOYSA-N
MW509.44 g/mol
LogP7.08
Rot. Bonds6

About CID 123723075

CID 123723075 (PubChem CID 123723075) has the molecular formula C34H30BN2O2 and a molecular weight of 509.44 g/mol.

Molecular Properties

Compound NameCID 123723075
PubChem CID123723075
Molecular FormulaC34H30BN2O2
Molecular Weight509.44 g/mol
Exact Mass509.24
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1
InChIInChI=1S/C34H30BN2O2/c1-33(2,38)34(3,4)39-35-25-14-10-12-23(20-25)22-11-9-13-24(19-22)30-21-36-31-28-17-7-5-15-26(28)27-16-6-8-18-29(27)32(31)37-30/h5-21,38H,1-4H3
InChIKeyXCIRIHKAVRTIAF-UHFFFAOYSA-N
XLogP7.08
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123723075?
The IUPAC name of CID 123723075 (CID 123723075) is not available.
What is the SMILES notation for CID 123723075?
The canonical SMILES for CID 123723075 is CC(C)(O)C(C)(C)O[B]c1cccc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1.
What is the InChIKey of CID 123723075?
The InChIKey is XCIRIHKAVRTIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BN2O2/c1-33(2,38)34(3,4)39-35-25-14-10-12-23(20-25)22-11-9-13-24(19-22)30-21-36-31-28-17-7-5-15-26(28)27-16-6-8-18-29(27)32(31)37-30/h5-21,38H,1-4H3.
What are the key properties of CID 123723075?
CID 123723075 has a molecular weight of 509.44 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123723075 is sourced from PubChem (CID 123723075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).