CID 174138536

C44H26B2O8 — CID 174138536

IUPAC—
SMILES[B]c1c(O)c(-c2c3ccccc3c(-c3cc(-c4c(O)c(O)c(O)c(O)c4O)cc4oc5ccccc5c34)c3ccccc23)c(O)c([B])c1-c1ccccc1
InChIInChI=1S/C44H26B2O8/c45-36-30(20-10-2-1-3-11-20)37(46)39(48)35(38(36)47)34-24-14-6-4-12-22(24)32(23-13-5-7-15-25(23)34)27-18-21(31-40(49)42(51)44(53)43(52)41(31)50)19-29-33(27)26-16-8-9-17-28(26)54-29/h1-19,47-53H
InChIKeyBVYPFWDUNPPHDX-UHFFFAOYSA-N
MW704.31 g/mol
LogP8.09
Rot. Bonds4

About CID 174138536

CID 174138536 (PubChem CID 174138536) has the molecular formula C44H26B2O8 and a molecular weight of 704.31 g/mol.

Molecular Properties

Compound NameCID 174138536
PubChem CID174138536
Molecular FormulaC44H26B2O8
Molecular Weight704.31 g/mol
Exact Mass704.18
IUPAC Name—
SMILES[B]c1c(O)c(-c2c3ccccc3c(-c3cc(-c4c(O)c(O)c(O)c(O)c4O)cc4oc5ccccc5c34)c3ccccc23)c(O)c([B])c1-c1ccccc1
InChIInChI=1S/C44H26B2O8/c45-36-30(20-10-2-1-3-11-20)37(46)39(48)35(38(36)47)34-24-14-6-4-12-22(24)32(23-13-5-7-15-25(23)34)27-18-21(31-40(49)42(51)44(53)43(52)41(31)50)19-29-33(27)26-16-8-9-17-28(26)54-29/h1-19,47-53H
InChIKeyBVYPFWDUNPPHDX-UHFFFAOYSA-N
XLogP8.09
TPSA154.75 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.31
LogP ≤ 58.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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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6-[10-[4-(3-phenyldibenzofuran-1-yl)naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163829940
3-phenyl-1-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
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6-[10-(3-naphthalen-1-yldibenzofuran-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 167074603
3-dibenzofuran-3-yl-1-(10-phenylanthracen-9-yl)dibenzofuran
CID 170249915
6-[10-[5-(7-phenyldibenzofuran-1-yl)naphthalen-1-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163891273
3-dibenzofuran-1-yl-1-[10-(3,5-diphenylphenyl)anthracen-9-yl]dibenzofuran
CID 167306847
CID 174028694
CID 174028694
CID 174062186
CID 174062186
1-[1-(10-phenylanthracen-9-yl)dibenzofuran-3-yl]naphtho[2,3-b][1]benzofuran
CID 170249918
6-[10-(1-dibenzofuran-2-yldibenzofuran-4-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 146650073

Frequently Asked Questions

What is the IUPAC name of CID 174138536?
The IUPAC name of CID 174138536 (CID 174138536) is not available.
What is the SMILES notation for CID 174138536?
The canonical SMILES for CID 174138536 is [B]c1c(O)c(-c2c3ccccc3c(-c3cc(-c4c(O)c(O)c(O)c(O)c4O)cc4oc5ccccc5c34)c3ccccc23)c(O)c([B])c1-c1ccccc1.
What is the InChIKey of CID 174138536?
The InChIKey is BVYPFWDUNPPHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26B2O8/c45-36-30(20-10-2-1-3-11-20)37(46)39(48)35(38(36)47)34-24-14-6-4-12-22(24)32(23-13-5-7-15-25(23)34)27-18-21(31-40(49)42(51)44(53)43(52)41(31)50)19-29-33(27)26-16-8-9-17-28(26)54-29/h1-19,47-53H.
What are the key properties of CID 174138536?
CID 174138536 has a molecular weight of 704.31 g/mol, XLogP of 8.09, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174138536 is sourced from PubChem (CID 174138536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).