CID 140709002

C30H21BNO3 — CID 140709002

IUPAC—
SMILESO[B]Oc1ccc(N(c2ccccc2-c2ccccc2)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C30H21BNO3/c33-31-35-23-19-17-22(18-20-23)32(27-14-6-4-11-24(27)21-9-2-1-3-10-21)28-15-8-13-26-25-12-5-7-16-29(25)34-30(26)28/h1-20,33H
InChIKeyKHRBLRDHYUTFED-UHFFFAOYSA-N
MW454.31 g/mol
LogP7.63
Rot. Bonds6

About CID 140709002

CID 140709002 (PubChem CID 140709002) has the molecular formula C30H21BNO3 and a molecular weight of 454.31 g/mol.

Molecular Properties

Compound NameCID 140709002
PubChem CID140709002
Molecular FormulaC30H21BNO3
Molecular Weight454.31 g/mol
Exact Mass454.16
IUPAC Name—
SMILESO[B]Oc1ccc(N(c2ccccc2-c2ccccc2)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C30H21BNO3/c33-31-35-23-19-17-22(18-20-23)32(27-14-6-4-11-24(27)21-9-2-1-3-10-21)28-15-8-13-26-25-12-5-7-16-29(25)34-30(26)28/h1-20,33H
InChIKeyKHRBLRDHYUTFED-UHFFFAOYSA-N
XLogP7.63
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.31
LogP ≤ 57.63
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

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N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[2-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
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N-[4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine
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N-[3-[2-(N-dibenzofuran-4-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine
CID 167087215
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine
CID 169064628
N-(4-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-4-amine
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Frequently Asked Questions

What is the IUPAC name of CID 140709002?
The IUPAC name of CID 140709002 (CID 140709002) is not available.
What is the SMILES notation for CID 140709002?
The canonical SMILES for CID 140709002 is O[B]Oc1ccc(N(c2ccccc2-c2ccccc2)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of CID 140709002?
The InChIKey is KHRBLRDHYUTFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BNO3/c33-31-35-23-19-17-22(18-20-23)32(27-14-6-4-11-24(27)21-9-2-1-3-10-21)28-15-8-13-26-25-12-5-7-16-29(25)34-30(26)28/h1-20,33H.
What are the key properties of CID 140709002?
CID 140709002 has a molecular weight of 454.31 g/mol, XLogP of 7.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140709002 is sourced from PubChem (CID 140709002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).