CID 174009857

C38H21B3O3 — CID 174009857

IUPAC—
SMILES[B]c1c(O)c([B])c(-c2c3ccccc3c(-c3cc(-c4ccccc4)cc4oc5ccccc5c34)c3ccccc23)c([B])c1O
InChIInChI=1S/C38H21B3O3/c39-34-33(35(40)38(43)36(41)37(34)42)32-24-14-6-4-12-22(24)30(23-13-5-7-15-25(23)32)27-18-21(20-10-2-1-3-11-20)19-29-31(27)26-16-8-9-17-28(26)44-29/h1-19,42-43H
InChIKeyDQRJIYWVFZDVFI-UHFFFAOYSA-N
MW558.02 g/mol
LogP6.69
Rot. Bonds3

About CID 174009857

CID 174009857 (PubChem CID 174009857) has the molecular formula C38H21B3O3 and a molecular weight of 558.02 g/mol.

Molecular Properties

Compound NameCID 174009857
PubChem CID174009857
Molecular FormulaC38H21B3O3
Molecular Weight558.02 g/mol
Exact Mass558.18
IUPAC Name—
SMILES[B]c1c(O)c([B])c(-c2c3ccccc3c(-c3cc(-c4ccccc4)cc4oc5ccccc5c34)c3ccccc23)c([B])c1O
InChIInChI=1S/C38H21B3O3/c39-34-33(35(40)38(43)36(41)37(34)42)32-24-14-6-4-12-22(24)30(23-13-5-7-15-25(23)32)27-18-21(20-10-2-1-3-11-20)19-29-31(27)26-16-8-9-17-28(26)44-29/h1-19,42-43H
InChIKeyDQRJIYWVFZDVFI-UHFFFAOYSA-N
XLogP6.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.02
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-[10-(3-phenyldibenzofuran-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
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3-phenyl-1-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170249878
6-[10-[4-(3-phenyldibenzofuran-1-yl)naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163829940
3-dibenzofuran-1-yl-1-[10-(3,5-diphenylphenyl)anthracen-9-yl]dibenzofuran
CID 167306847
3-dibenzofuran-3-yl-1-(10-phenylanthracen-9-yl)dibenzofuran
CID 170249915
3-(4-deuteriophenyl)-1-[10-[3-(4-deuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653941
6-[10-(3-naphthalen-1-yldibenzofuran-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 167074603
CID 174062186
CID 174062186
CID 174142711
CID 174142711
6-[10-[5-(7-phenyldibenzofuran-1-yl)naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163891273
1-(4-bromophenyl)-3-phenyldibenzofuran
CID 135295838

Frequently Asked Questions

What is the IUPAC name of CID 174009857?
The IUPAC name of CID 174009857 (CID 174009857) is not available.
What is the SMILES notation for CID 174009857?
The canonical SMILES for CID 174009857 is [B]c1c(O)c([B])c(-c2c3ccccc3c(-c3cc(-c4ccccc4)cc4oc5ccccc5c34)c3ccccc23)c([B])c1O.
What is the InChIKey of CID 174009857?
The InChIKey is DQRJIYWVFZDVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21B3O3/c39-34-33(35(40)38(43)36(41)37(34)42)32-24-14-6-4-12-22(24)30(23-13-5-7-15-25(23)32)27-18-21(20-10-2-1-3-11-20)19-29-31(27)26-16-8-9-17-28(26)44-29/h1-19,42-43H.
What are the key properties of CID 174009857?
CID 174009857 has a molecular weight of 558.02 g/mol, XLogP of 6.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174009857 is sourced from PubChem (CID 174009857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).