CID 174028694

C44H20B8O — CID 174028694

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3cccc4oc5ccccc5c34)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2c1[B]
InChIInChI=1S/C44H20B8O/c45-37-33-30(25-19-17-24(18-20-25)23-15-13-22(14-16-23)21-7-2-1-3-8-21)34-36(40(48)44(52)42(50)38(34)46)32(35(33)39(47)43(51)41(37)49)27-10-6-12-29-31(27)26-9-4-5-11-28(26)53-29/h1-20H
InChIKeyBYAURYHOLZRWJA-UHFFFAOYSA-N
MW651.14 g/mol
LogP2.91
Rot. Bonds4

About CID 174028694

CID 174028694 (PubChem CID 174028694) has the molecular formula C44H20B8O and a molecular weight of 651.14 g/mol.

Molecular Properties

Compound NameCID 174028694
PubChem CID174028694
Molecular FormulaC44H20B8O
Molecular Weight651.14 g/mol
Exact Mass652.23
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3cccc4oc5ccccc5c34)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2c1[B]
InChIInChI=1S/C44H20B8O/c45-37-33-30(25-19-17-24(18-20-25)23-15-13-22(14-16-23)21-7-2-1-3-8-21)34-36(40(48)44(52)42(50)38(34)46)32(35(33)39(47)43(51)41(37)49)27-10-6-12-29-31(27)26-9-4-5-11-28(26)53-29/h1-20H
InChIKeyBYAURYHOLZRWJA-UHFFFAOYSA-N
XLogP2.91
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.14
LogP ≤ 52.91
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

1-[1,2,3,4,5,6,7,8-octamethyl-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167347121
CID 174010361
CID 174010361
1-(10-dibenzofuran-1-yl-2,7-diphenylanthracen-9-yl)dibenzofuran
CID 168795804
CID 174062186
CID 174062186
1-[2-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]phenyl]dibenzofuran
CID 174297045
1-(10-phenylanthracen-9-yl)-7-(3-phenylphenyl)dibenzofuran
CID 134471934
8-[10-(3,5-diphenylphenyl)anthracen-9-yl]-1-(10-phenylanthracen-9-yl)dibenzofuran
CID 177089190
1-(10-phenylanthracen-9-yl)-8-[2-(4-phenylphenyl)phenyl]dibenzofuran
CID 134471897
1-(5-naphthalen-1-yl-8-phenylbenzo[10]annulen-12-yl)dibenzofuran
CID 171421142
N-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121312036
1-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167347086
1-[10-[7-[7-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]anthracen-9-yl]dibenzofuran
CID 170448220

Frequently Asked Questions

What is the IUPAC name of CID 174028694?
The IUPAC name of CID 174028694 (CID 174028694) is not available.
What is the SMILES notation for CID 174028694?
The canonical SMILES for CID 174028694 is [B]c1c([B])c([B])c2c(-c3cccc4oc5ccccc5c34)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2c1[B].
What is the InChIKey of CID 174028694?
The InChIKey is BYAURYHOLZRWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20B8O/c45-37-33-30(25-19-17-24(18-20-25)23-15-13-22(14-16-23)21-7-2-1-3-8-21)34-36(40(48)44(52)42(50)38(34)46)32(35(33)39(47)43(51)41(37)49)27-10-6-12-29-31(27)26-9-4-5-11-28(26)53-29/h1-20H.
What are the key properties of CID 174028694?
CID 174028694 has a molecular weight of 651.14 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174028694 is sourced from PubChem (CID 174028694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).