CID 89188038

C50H34BO — CID 89188038

IUPAC—
SMILESO[B]c1ccc2c(-c3ccccc3-c3ccc(-c4ccccc4)cc3)c3ccccc3c(-c3ccccc3-c3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C50H34BO/c52-51-40-31-32-47-48(33-40)50(44-20-10-8-18-42(44)39-29-25-37(26-30-39)35-15-5-2-6-16-35)46-22-12-11-21-45(46)49(47)43-19-9-7-17-41(43)38-27-23-36(24-28-38)34-13-3-1-4-14-34/h1-33,52H
InChIKeyWMBWKGHDUCTRFY-UHFFFAOYSA-N
MW661.63 g/mol
LogP12.23
Rot. Bonds7

About CID 89188038

CID 89188038 (PubChem CID 89188038) has the molecular formula C50H34BO and a molecular weight of 661.63 g/mol.

Molecular Properties

Compound NameCID 89188038
PubChem CID89188038
Molecular FormulaC50H34BO
Molecular Weight661.63 g/mol
Exact Mass661.27
IUPAC Name—
SMILESO[B]c1ccc2c(-c3ccccc3-c3ccc(-c4ccccc4)cc3)c3ccccc3c(-c3ccccc3-c3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C50H34BO/c52-51-40-31-32-47-48(33-40)50(44-20-10-8-18-42(44)39-29-25-37(26-30-39)35-15-5-2-6-16-35)46-22-12-11-21-45(46)49(47)43-19-9-7-17-41(43)38-27-23-36(24-28-38)34-13-3-1-4-14-34/h1-33,52H
InChIKeyWMBWKGHDUCTRFY-UHFFFAOYSA-N
XLogP12.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.63
LogP ≤ 512.23
H-Bond Donors ≤ 51
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

2-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-9,10-bis(2-phenylphenyl)anthracene
CID 18740150
9,10-bis[2-(4-phenylphenyl)phenyl]anthracene
CID 59090311
2-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-9,10-diphenylanthracene
CID 123147447
2-phenyl-10-(2-phenylphenyl)-9-(3-phenylphenyl)anthracene
CID 158302450
9-[2-(4-phenylphenyl)phenyl]-10-[4-(4-phenylphenyl)phenyl]anthracene
CID 144568797
9-naphthalen-1-yl-2-phenyl-10-(2-phenylphenyl)anthracene
CID 58323636
9-(2-phenylphenyl)-10-[10-(2-phenylphenyl)anthracen-9-yl]anthracene
CID 21043381
9-phenanthren-9-yl-2-phenyl-10-[2-(4-phenylphenyl)phenyl]anthracene
CID 59793185
2-[10-[10-(2-phenylphenyl)anthracen-9-yl]anthracen-9-yl]triphenylene
CID 59583077
2-naphthalen-1-yl-9,10-bis(2-phenylphenyl)anthracene
CID 157347994
[9,10-bis(2-phenylphenyl)anthracen-2-yl]boronic acid
CID 23160232
2-(2-phenylphenyl)-9,10-bis(3-phenylphenyl)anthracene
CID 58875734

Frequently Asked Questions

What is the IUPAC name of CID 89188038?
The IUPAC name of CID 89188038 (CID 89188038) is not available.
What is the SMILES notation for CID 89188038?
The canonical SMILES for CID 89188038 is O[B]c1ccc2c(-c3ccccc3-c3ccc(-c4ccccc4)cc3)c3ccccc3c(-c3ccccc3-c3ccc(-c4ccccc4)cc3)c2c1.
What is the InChIKey of CID 89188038?
The InChIKey is WMBWKGHDUCTRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34BO/c52-51-40-31-32-47-48(33-40)50(44-20-10-8-18-42(44)39-29-25-37(26-30-39)35-15-5-2-6-16-35)46-22-12-11-21-45(46)49(47)43-19-9-7-17-41(43)38-27-23-36(24-28-38)34-13-3-1-4-14-34/h1-33,52H.
What are the key properties of CID 89188038?
CID 89188038 has a molecular weight of 661.63 g/mol, XLogP of 12.23, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89188038 is sourced from PubChem (CID 89188038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).