CID 170723482

C42H24B2O7 — CID 170723482

IUPAC—
SMILES[B]c1c([B])c(O)c2c(-c3ccc4oc5ccccc5c4c3)c3c(O)c(O)c(O)c(O)c3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c2c1O
InChIInChI=1S/C42H24B2O7/c43-35-36(44)38(46)32-30(24-15-16-28-26(18-24)25-7-3-4-8-27(25)51-28)34-33(39(47)41(49)42(50)40(34)48)29(31(32)37(35)45)21-12-9-20(10-13-21)23-14-11-19-5-1-2-6-22(19)17-23/h1-18,45-50H
InChIKeyZGNJODZGSIUZKM-UHFFFAOYSA-N
MW662.27 g/mol
LogP7.87
Rot. Bonds3

About CID 170723482

CID 170723482 (PubChem CID 170723482) has the molecular formula C42H24B2O7 and a molecular weight of 662.27 g/mol.

Molecular Properties

Compound NameCID 170723482
PubChem CID170723482
Molecular FormulaC42H24B2O7
Molecular Weight662.27 g/mol
Exact Mass662.17
IUPAC Name—
SMILES[B]c1c([B])c(O)c2c(-c3ccc4oc5ccccc5c4c3)c3c(O)c(O)c(O)c(O)c3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c2c1O
InChIInChI=1S/C42H24B2O7/c43-35-36(44)38(46)32-30(24-15-16-28-26(18-24)25-7-3-4-8-27(25)51-28)34-33(39(47)41(49)42(50)40(34)48)29(31(32)37(35)45)21-12-9-20(10-13-21)23-14-11-19-5-1-2-6-22(19)17-23/h1-18,45-50H
InChIKeyZGNJODZGSIUZKM-UHFFFAOYSA-N
XLogP7.87
TPSA134.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.27
LogP ≤ 57.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

9-dibenzofuran-2-yl-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol;9-dibenzofuran-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene-1,2,3,4,5,6,7,8-octol;9-dibenzofuran-2-yl-10-[2-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,7,8-octol
CID 167694750
CID 168994111
CID 168994111
9-naphtho[2,1-b][1]benzofuran-10-yl-10-(4-phenanthren-2-ylphenyl)anthracene-1,2,3,4,5,6,7,8-octol
CID 163441692
9-dibenzofuran-2-yl-10-(3,5-diphenylphenyl)anthracene-1,2,3,4,5,6,7,8-octol
CID 158620166
CID 174010366
CID 174010366
2-[4-(10-dibenzofuran-3-ylanthracen-9-yl)phenyl]-7-(10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 174315687
9-(4-dibenzofuran-4-ylphenyl)-10-naphthalen-2-ylanthracene-1,2,3,4,5,6,7,8-octol
CID 163590841
9-(3-naphthalen-2-ylphenyl)-10-(3-phenylphenyl)anthracene;9-(4-naphthalen-2-ylphenyl)-10-(3-phenylphenyl)anthracene;2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 165028790
9-naphthalen-2-yl-10-(7-naphtho[2,1-b][1]benzofuran-9-ylnaphthalen-2-yl)anthracene-1,2,3,4,5,6,7,8-octol
CID 163785389
2-[2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]phenyl]dibenzofuran
CID 174296945
7-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 130188835
2-(10-naphthalen-2-ylanthracen-9-yl)dibenzofuran;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran;4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 165011189

Frequently Asked Questions

What is the IUPAC name of CID 170723482?
The IUPAC name of CID 170723482 (CID 170723482) is not available.
What is the SMILES notation for CID 170723482?
The canonical SMILES for CID 170723482 is [B]c1c([B])c(O)c2c(-c3ccc4oc5ccccc5c4c3)c3c(O)c(O)c(O)c(O)c3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c2c1O.
What is the InChIKey of CID 170723482?
The InChIKey is ZGNJODZGSIUZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24B2O7/c43-35-36(44)38(46)32-30(24-15-16-28-26(18-24)25-7-3-4-8-27(25)51-28)34-33(39(47)41(49)42(50)40(34)48)29(31(32)37(35)45)21-12-9-20(10-13-21)23-14-11-19-5-1-2-6-22(19)17-23/h1-18,45-50H.
What are the key properties of CID 170723482?
CID 170723482 has a molecular weight of 662.27 g/mol, XLogP of 7.87, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170723482 is sourced from PubChem (CID 170723482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).