(9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane

C36H27BO2 — CID 143809006

IUPAC(9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane
SMILESCC.OB(O)c1ccc2c(-c3ccc4ccccc4c3)c3cc#ccc3c(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C34H21BO2.C2H6/c36-35(37)28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;1-2/h1-4,7-21,36-37H;1-2H3
InChIKeyKEHFUBGCNXIGLV-UHFFFAOYSA-N
MW502.42 g/mol
LogP7.94
Rot. Bonds3

About (9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane

(9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane (PubChem CID 143809006) has the molecular formula C36H27BO2 and a molecular weight of 502.42 g/mol. Its IUPAC name is (9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane.

Molecular Properties

Compound Name(9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane
PubChem CID143809006
Molecular FormulaC36H27BO2
Molecular Weight502.42 g/mol
Exact Mass502.21
IUPAC Name(9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane
SMILESCC.OB(O)c1ccc2c(-c3ccc4ccccc4c3)c3cc#ccc3c(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C34H21BO2.C2H6/c36-35(37)28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;1-2/h1-4,7-21,36-37H;1-2H3
InChIKeyKEHFUBGCNXIGLV-UHFFFAOYSA-N
XLogP7.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-pyridin-4-ylpyridine;2,6-dibromopyridine;bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);pyridin-4-ylboronic acid
CID 158106702
ethane;9-naphthalen-2-yl-10-phenylanthracene
CID 91207825
9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606
(1-naphthalen-2-ylanthracen-2-yl)boronic acid
CID 160980106
9-bromo-1,2,3,4,5,6,7,8,10-nonadeuterioanthracene;naphthalen-2-ylboronic acid;1,2,3,4,5,6,7,8,9-nonadeuterio-10-naphthalen-2-ylanthracene
CID 158325339
9-naphthalen-2-yl-10-[7-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]anthracene
CID 153438358
(7-phenylnaphthalen-2-yl)boronic acid
CID 58461088
2-(2,10-dinaphthalen-2-ylanthracen-9-yl)triphenylene
CID 58322673
(5,6,7,8-tetraphenylnaphthalen-2-yl)boronic acid
CID 156787902
2-N,2-N,6-N,6-N,9,10-hexanaphthalen-2-ylanthracene-2,6-diamine
CID 58927073
2,6-dinaphthalen-2-yl-9,10-diphenylanthracene;9,10-dinaphthalen-2-yl-2,6-diphenylanthracene;2,6,9,10-tetraphenylanthracene
CID 158610723
9-naphthalen-2-yl-10-phenyl-2,6-bis(4-phenylphenyl)anthracene
CID 123814094

Frequently Asked Questions

What is the IUPAC name of (9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane?
The IUPAC name of (9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane (CID 143809006) is (9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane.
What is the SMILES notation for (9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane?
The canonical SMILES for (9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane is CC.OB(O)c1ccc2c(-c3ccc4ccccc4c3)c3cc#ccc3c(-c3ccc4ccccc4c3)c2c1.
What is the InChIKey of (9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane?
The InChIKey is KEHFUBGCNXIGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21BO2.C2H6/c36-35(37)28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;1-2/h1-4,7-21,36-37H;1-2H3.
What are the key properties of (9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane?
(9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane has a molecular weight of 502.42 g/mol, XLogP of 7.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dinaphthalen-2-yl-6,7-didehydroanthracen-2-yl)boronic acid;ethane is sourced from PubChem (CID 143809006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).