CID 174011853

C44H23B5O — CID 174011853

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3ccc4oc5c(-c6cccc(-c7ccccc7)c6)cccc5c4c3)c3ccccc23)c([B])c1[B]
InChIInChI=1S/C44H23B5O/c45-39-38(40(46)42(48)43(49)41(39)47)37-31-16-6-4-14-29(31)36(30-15-5-7-17-32(30)37)27-20-21-35-34(23-27)33-19-9-18-28(44(33)50-35)26-13-8-12-25(22-26)24-10-2-1-3-11-24/h1-23H
InChIKeyNKXWKLZWZSKERD-UHFFFAOYSA-N
MW621.73 g/mol
LogP6.53
Rot. Bonds4

About CID 174011853

CID 174011853 (PubChem CID 174011853) has the molecular formula C44H23B5O and a molecular weight of 621.73 g/mol.

Molecular Properties

Compound NameCID 174011853
PubChem CID174011853
Molecular FormulaC44H23B5O
Molecular Weight621.73 g/mol
Exact Mass622.22
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3ccc4oc5c(-c6cccc(-c7ccccc7)c6)cccc5c4c3)c3ccccc23)c([B])c1[B]
InChIInChI=1S/C44H23B5O/c45-39-38(40(46)42(48)43(49)41(39)47)37-31-16-6-4-14-29(31)36(30-15-5-7-17-32(30)37)27-20-21-35-34(23-27)33-19-9-18-28(44(33)50-35)26-13-8-12-25(22-26)24-10-2-1-3-11-24/h1-23H
InChIKeyNKXWKLZWZSKERD-UHFFFAOYSA-N
XLogP6.53
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 170187740
2-[3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;2-[4-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;4-[2-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;4-[3-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;4-[4-[10-(4-dibenzofuran-4-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 160925519
4-[2-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran;4-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran;4-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 165104271
2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 170663533
4-[3-(9,10-diphenylanthracen-2-yl)-5-phenylphenyl]dibenzofuran
CID 58261860
2,4-diphenyl-6-[3-[8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 118651034
2-(10-naphthalen-2-ylanthracen-9-yl)-6-phenyldibenzofuran
CID 155334995
2,4-diphenyl-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine
CID 166952873
4-(9,10-diphenylanthracen-2-yl)dibenzofuran
CID 58991794
CID 174074843
CID 174074843
2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;2-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;2-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;2-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;4-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran;4-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 161467576
4-[8-dibenzofuran-4-yl-10-(3-phenylphenyl)anthracen-1-yl]dibenzofuran
CID 155333147

Frequently Asked Questions

What is the IUPAC name of CID 174011853?
The IUPAC name of CID 174011853 (CID 174011853) is not available.
What is the SMILES notation for CID 174011853?
The canonical SMILES for CID 174011853 is [B]c1c([B])c([B])c(-c2c3ccccc3c(-c3ccc4oc5c(-c6cccc(-c7ccccc7)c6)cccc5c4c3)c3ccccc23)c([B])c1[B].
What is the InChIKey of CID 174011853?
The InChIKey is NKXWKLZWZSKERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23B5O/c45-39-38(40(46)42(48)43(49)41(39)47)37-31-16-6-4-14-29(31)36(30-15-5-7-17-32(30)37)27-20-21-35-34(23-27)33-19-9-18-28(44(33)50-35)26-13-8-12-25(22-26)24-10-2-1-3-11-24/h1-23H.
What are the key properties of CID 174011853?
CID 174011853 has a molecular weight of 621.73 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174011853 is sourced from PubChem (CID 174011853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).