CID 58037186

C28H18BO2 — CID 58037186

IUPAC—
SMILESO[B]Oc1ccc2cc(-c3cc4ccc5ccccc5c4c4ccccc34)ccc2c1
InChIInChI=1S/C28H18BO2/c30-29-31-23-14-13-19-15-21(11-10-20(19)16-23)27-17-22-12-9-18-5-1-2-6-24(18)28(22)26-8-4-3-7-25(26)27/h1-17,30H
InChIKeyUGTQCFOLMNEZJO-UHFFFAOYSA-N
MW397.26 g/mol
LogP6.87
Rot. Bonds3

About CID 58037186

CID 58037186 (PubChem CID 58037186) has the molecular formula C28H18BO2 and a molecular weight of 397.26 g/mol.

Molecular Properties

Compound NameCID 58037186
PubChem CID58037186
Molecular FormulaC28H18BO2
Molecular Weight397.26 g/mol
Exact Mass397.14
IUPAC Name—
SMILESO[B]Oc1ccc2cc(-c3cc4ccc5ccccc5c4c4ccccc34)ccc2c1
InChIInChI=1S/C28H18BO2/c30-29-31-23-14-13-19-15-21(11-10-20(19)16-23)27-17-22-12-9-18-5-1-2-6-24(18)28(22)26-8-4-3-7-25(26)27/h1-17,30H
InChIKeyUGTQCFOLMNEZJO-UHFFFAOYSA-N
XLogP6.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.26
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 58544582
5-(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)benzo[c]phenanthrene
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5-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]benzo[c]phenanthrene
CID 59622740
5-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[c]phenanthrene
CID 58037147
CID 59629155
CID 59629155
8-naphthalen-2-yl-3-phenylbenzo[c]phenanthrene
CID 123277337
CID 157251805
CID 157251805
CID 58037190
CID 58037190
5-[7-(4-naphthalen-1-ylphenyl)phenanthren-2-yl]benzo[c]phenanthrene
CID 59638777
5-(10-benzo[c]phenanthren-5-yl-2-naphthalen-2-ylanthracen-9-yl)benzo[c]phenanthrene
CID 59622690
3,7-bis(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)dibenzofuran
CID 58569636
CID 160877540
CID 160877540

Frequently Asked Questions

What is the IUPAC name of CID 58037186?
The IUPAC name of CID 58037186 (CID 58037186) is not available.
What is the SMILES notation for CID 58037186?
The canonical SMILES for CID 58037186 is O[B]Oc1ccc2cc(-c3cc4ccc5ccccc5c4c4ccccc34)ccc2c1.
What is the InChIKey of CID 58037186?
The InChIKey is UGTQCFOLMNEZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BO2/c30-29-31-23-14-13-19-15-21(11-10-20(19)16-23)27-17-22-12-9-18-5-1-2-6-24(18)28(22)26-8-4-3-7-25(26)27/h1-17,30H.
What are the key properties of CID 58037186?
CID 58037186 has a molecular weight of 397.26 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58037186 is sourced from PubChem (CID 58037186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).