CID 140706912

C42H37BNO3 — CID 140706912

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)cc1
InChIInChI=1S/C42H37BNO3/c1-41(2,45)42(3,4)47-43-33-19-25-36(26-20-33)44(34-21-14-30(15-22-34)29-10-6-5-7-11-29)35-23-16-31(17-24-35)32-18-27-38-37-12-8-9-13-39(37)46-40(38)28-32/h5-28,45H,1-4H3
InChIKeyPTPAZCDKCZGUKB-UHFFFAOYSA-N
MW614.57 g/mol
LogP10.20
Rot. Bonds9

About CID 140706912

CID 140706912 (PubChem CID 140706912) has the molecular formula C42H37BNO3 and a molecular weight of 614.57 g/mol.

Molecular Properties

Compound NameCID 140706912
PubChem CID140706912
Molecular FormulaC42H37BNO3
Molecular Weight614.57 g/mol
Exact Mass614.29
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)cc1
InChIInChI=1S/C42H37BNO3/c1-41(2,45)42(3,4)47-43-33-19-25-36(26-20-33)44(34-21-14-30(15-22-34)29-10-6-5-7-11-29)35-23-16-31(17-24-35)32-18-27-38-37-12-8-9-13-39(37)46-40(38)28-32/h5-28,45H,1-4H3
InChIKeyPTPAZCDKCZGUKB-UHFFFAOYSA-N
XLogP10.20
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.57
LogP ≤ 510.20
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 174363159
CID 174363159
CID 163623058
CID 163623058
N-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118186800
3-[3-(N-(4-dibenzofuran-3-ylphenyl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 167086964
3-[3-(N-(4-dibenzofuran-3-ylphenyl)-4-phenylanilino)phenyl]-N,N-diphenylaniline
CID 167086965
N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 121311287
7-dibenzofuran-3-yl-N,N-bis[4-(4-phenylphenyl)phenyl]triphenylen-2-amine
CID 88567948
CID 163639190
CID 163639190
CID 158838449
CID 158838449
N-[4-[3-(4-phenylphenyl)phenyl]phenyl]-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine
CID 121311288
N-(4-phenylphenyl)-N-[4-[3-(3-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine;N-(4-phenylphenyl)-N-[4-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-3-amine
CID 160832647
N-[4-[4-(3-phenylphenyl)phenyl]phenyl]-N-[4-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-3-amine
CID 121311323

Frequently Asked Questions

What is the IUPAC name of CID 140706912?
The IUPAC name of CID 140706912 (CID 140706912) is not available.
What is the SMILES notation for CID 140706912?
The canonical SMILES for CID 140706912 is CC(C)(O)C(C)(C)O[B]c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)cc1.
What is the InChIKey of CID 140706912?
The InChIKey is PTPAZCDKCZGUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37BNO3/c1-41(2,45)42(3,4)47-43-33-19-25-36(26-20-33)44(34-21-14-30(15-22-34)29-10-6-5-7-11-29)35-23-16-31(17-24-35)32-18-27-38-37-12-8-9-13-39(37)46-40(38)28-32/h5-28,45H,1-4H3.
What are the key properties of CID 140706912?
CID 140706912 has a molecular weight of 614.57 g/mol, XLogP of 10.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140706912 is sourced from PubChem (CID 140706912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).