CID 168994111

C48H23B7O — CID 168994111

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3c([B])c(-c4ccccc4)c([B])c([B])c3c(-c3ccc4oc5ccccc5c4c3)c2c1[B]
InChIInChI=1S/C48H23B7O/c49-42-37(26-9-2-1-3-10-26)43(50)44(51)40-36(30-20-21-34-32(23-30)31-12-6-7-13-33(31)56-34)41-39(45(52)47(54)48(55)46(41)53)35(38(40)42)27-17-14-25(15-18-27)29-19-16-24-8-4-5-11-28(24)22-29/h1-23H
InChIKeyWWLIUQCFFQWKJS-UHFFFAOYSA-N
MW691.40 g/mol
LogP5.27
Rot. Bonds4

About CID 168994111

CID 168994111 (PubChem CID 168994111) has the molecular formula C48H23B7O and a molecular weight of 691.40 g/mol.

Molecular Properties

Compound NameCID 168994111
PubChem CID168994111
Molecular FormulaC48H23B7O
Molecular Weight691.40 g/mol
Exact Mass692.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3c([B])c(-c4ccccc4)c([B])c([B])c3c(-c3ccc4oc5ccccc5c4c3)c2c1[B]
InChIInChI=1S/C48H23B7O/c49-42-37(26-9-2-1-3-10-26)43(50)44(51)40-36(30-20-21-34-32(23-30)31-12-6-7-13-33(31)56-34)41-39(45(52)47(54)48(55)46(41)53)35(38(40)42)27-17-14-25(15-18-27)29-19-16-24-8-4-5-11-28(24)22-29/h1-23H
InChIKeyWWLIUQCFFQWKJS-UHFFFAOYSA-N
XLogP5.27
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.40
LogP ≤ 55.27
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

CID 174034888
CID 174034888
CID 174010366
CID 174010366
CID 170723482
CID 170723482
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
CID 174028643
CID 174028643
2-[4-(10-dibenzofuran-3-ylanthracen-9-yl)phenyl]-7-(10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 174315687
7-naphthalen-2-yl-2-(10-phenylanthracen-9-yl)dibenzofuran;2-(10-phenylanthracen-9-yl)-7-(3-phenylphenyl)dibenzofuran;7-phenyl-2-(10-phenylanthracen-9-yl)dibenzofuran
CID 164972218
2,8-bis(6-naphthalen-2-ylnaphthalen-2-yl)dibenzofuran;2,8-bis(6-phenylnaphthalen-2-yl)dibenzofuran;2,8-bis(7-phenylnaphthalen-2-yl)dibenzofuran;2-[7-(cyclodecapentaenyl)naphthalen-2-yl]-8-(7-naphthalen-2-ylnaphthalen-2-yl)dibenzofuran
CID 158865776
CID 174074843
CID 174074843
2-dibenzofuran-2-yl-4-naphthalen-2-yl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 177119766
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 175620126
CID 175620126

Frequently Asked Questions

What is the IUPAC name of CID 168994111?
The IUPAC name of CID 168994111 (CID 168994111) is not available.
What is the SMILES notation for CID 168994111?
The canonical SMILES for CID 168994111 is [B]c1c([B])c([B])c2c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3c([B])c(-c4ccccc4)c([B])c([B])c3c(-c3ccc4oc5ccccc5c4c3)c2c1[B].
What is the InChIKey of CID 168994111?
The InChIKey is WWLIUQCFFQWKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H23B7O/c49-42-37(26-9-2-1-3-10-26)43(50)44(51)40-36(30-20-21-34-32(23-30)31-12-6-7-13-33(31)56-34)41-39(45(52)47(54)48(55)46(41)53)35(38(40)42)27-17-14-25(15-18-27)29-19-16-24-8-4-5-11-28(24)22-29/h1-23H.
What are the key properties of CID 168994111?
CID 168994111 has a molecular weight of 691.40 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168994111 is sourced from PubChem (CID 168994111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).