CID 174029780

C32H30BN2O2 — CID 174029780

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc12
InChIInChI=1S/C32H30BN2O2/c1-31(2,36)32(3,4)37-33-27-20-19-26(24-17-11-12-18-25(24)27)29-21-28(22-13-7-5-8-14-22)34-30(35-29)23-15-9-6-10-16-23/h5-21,36H,1-4H3
InChIKeyDIVJQTDRECKUNU-UHFFFAOYSA-N
MW485.42 g/mol
LogP6.44
Rot. Bonds7

About CID 174029780

CID 174029780 (PubChem CID 174029780) has the molecular formula C32H30BN2O2 and a molecular weight of 485.42 g/mol.

Molecular Properties

Compound NameCID 174029780
PubChem CID174029780
Molecular FormulaC32H30BN2O2
Molecular Weight485.42 g/mol
Exact Mass485.24
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc12
InChIInChI=1S/C32H30BN2O2/c1-31(2,36)32(3,4)37-33-27-20-19-26(24-17-11-12-18-25(24)27)29-21-28(22-13-7-5-8-14-22)34-30(35-29)23-15-9-6-10-16-23/h5-21,36H,1-4H3
InChIKeyDIVJQTDRECKUNU-UHFFFAOYSA-N
XLogP6.44
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.42
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 152974110
CID 152974110
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
4-naphthalen-1-yl-2,6-diphenylpyrimidine
CID 71273252
4-naphthalen-1-yl-6-[4-[2-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-2-phenylpyrimidine
CID 130392242
2-phenyl-4-(4-phenylphenyl)-6-[4-(4-pyridin-3-ylnaphthalen-1-yl)naphthalen-1-yl]pyrimidine
CID 165168509
4-[4-(3,4-difluorophenyl)naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 167237127
CID 145340823
CID 145340823
CID 153293117
CID 153293117
4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 159653771
2-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]propan-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 121315643
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168778832

Frequently Asked Questions

What is the IUPAC name of CID 174029780?
The IUPAC name of CID 174029780 (CID 174029780) is not available.
What is the SMILES notation for CID 174029780?
The canonical SMILES for CID 174029780 is CC(C)(O)C(C)(C)O[B]c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc12.
What is the InChIKey of CID 174029780?
The InChIKey is DIVJQTDRECKUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BN2O2/c1-31(2,36)32(3,4)37-33-27-20-19-26(24-17-11-12-18-25(24)27)29-21-28(22-13-7-5-8-14-22)34-30(35-29)23-15-9-6-10-16-23/h5-21,36H,1-4H3.
What are the key properties of CID 174029780?
CID 174029780 has a molecular weight of 485.42 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174029780 is sourced from PubChem (CID 174029780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).