CID 174029907

C36H20B5NO — CID 174029907

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3ccc(Nc4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)cc2)c([B])c1[B]
InChIInChI=1S/C36H20B5NO/c37-31-30(32(38)34(40)35(41)33(31)39)23-10-8-20(9-11-23)21-12-16-24(17-13-21)42-25-18-14-22(15-19-25)26-5-3-6-28-27-4-1-2-7-29(27)43-36(26)28/h1-19,42H
InChIKeyYYPATZVJDXAIQJ-UHFFFAOYSA-N
MW536.62 g/mol
LogP4.30
Rot. Bonds5

About CID 174029907

CID 174029907 (PubChem CID 174029907) has the molecular formula C36H20B5NO and a molecular weight of 536.62 g/mol.

Molecular Properties

Compound NameCID 174029907
PubChem CID174029907
Molecular FormulaC36H20B5NO
Molecular Weight536.62 g/mol
Exact Mass537.20
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3ccc(Nc4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)cc2)c([B])c1[B]
InChIInChI=1S/C36H20B5NO/c37-31-30(32(38)34(40)35(41)33(31)39)23-10-8-20(9-11-23)21-12-16-24(17-13-21)42-25-18-14-22(15-19-25)26-5-3-6-28-27-4-1-2-7-29(27)43-36(26)28/h1-19,42H
InChIKeyYYPATZVJDXAIQJ-UHFFFAOYSA-N
XLogP4.30
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-(4-dibenzofuran-4-ylphenyl)-4-phenanthren-2-ylaniline
CID 139544912
CID 174101241
CID 174101241
CID 174073416
CID 174073416
2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)aniline
CID 177127768
4-(4-dibenzofuran-4-ylphenyl)aniline
CID 58510844
N-[4-[4-(dibenzofuran-4-ylamino)phenyl]phenyl]dibenzofuran-4-amine
CID 172539034
4-(4-bromophenyl)dibenzofuran
CID 59022098
CID 174104072
CID 174104072
N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline;N-(4-phenylphenyl)dibenzofuran-3-amine;4-phenyl-N-(4-pyridin-3-ylphenyl)aniline
CID 162046042
1-(4-bromophenyl)naphthalene;N-(4-dibenzofuran-4-ylphenyl)-4-naphthalen-1-ylaniline;N-(4-dibenzofuran-4-ylphenyl)-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 159645166
4-[3-(4-bromophenyl)phenyl]dibenzofuran;N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)aniline
CID 159095778

Frequently Asked Questions

What is the IUPAC name of CID 174029907?
The IUPAC name of CID 174029907 (CID 174029907) is not available.
What is the SMILES notation for CID 174029907?
The canonical SMILES for CID 174029907 is [B]c1c([B])c([B])c(-c2ccc(-c3ccc(Nc4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)cc2)c([B])c1[B].
What is the InChIKey of CID 174029907?
The InChIKey is YYPATZVJDXAIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20B5NO/c37-31-30(32(38)34(40)35(41)33(31)39)23-10-8-20(9-11-23)21-12-16-24(17-13-21)42-25-18-14-22(15-19-25)26-5-3-6-28-27-4-1-2-7-29(27)43-36(26)28/h1-19,42H.
What are the key properties of CID 174029907?
CID 174029907 has a molecular weight of 536.62 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174029907 is sourced from PubChem (CID 174029907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).