CID 174119147

C53H28B10N2 — CID 174119147

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cc(-c3c([B])c([B])c([B])c([B])c3[B])cc(-c3c4ccccc4c(-c4cccc(-c5cccc(-n6c(CC)nc7ccccc76)c5)c4)c4ccccc34)c2)c([B])c1[B]
InChIInChI=1S/C53H28B10N2/c1-2-39-64-37-19-7-8-20-38(37)65(39)32-14-10-12-27(25-32)26-11-9-13-28(21-26)40-33-15-3-5-17-35(33)41(36-18-6-4-16-34(36)40)29-22-30(42-44(54)48(58)52(62)49(59)45(42)55)24-31(23-29)43-46(56)50(60)53(63)51(61)47(43)57/h3-25H,2H2,1H3
InChIKeyHCLCPYZYYWGYOZ-UHFFFAOYSA-N
MW800.94 g/mol
LogP2.17
Rot. Bonds7

About CID 174119147

CID 174119147 (PubChem CID 174119147) has the molecular formula C53H28B10N2 and a molecular weight of 800.94 g/mol.

Molecular Properties

Compound NameCID 174119147
PubChem CID174119147
Molecular FormulaC53H28B10N2
Molecular Weight800.94 g/mol
Exact Mass802.32
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cc(-c3c([B])c([B])c([B])c([B])c3[B])cc(-c3c4ccccc4c(-c4cccc(-c5cccc(-n6c(CC)nc7ccccc76)c5)c4)c4ccccc34)c2)c([B])c1[B]
InChIInChI=1S/C53H28B10N2/c1-2-39-64-37-19-7-8-20-38(37)65(39)32-14-10-12-27(25-32)26-11-9-13-28(21-26)40-33-15-3-5-17-35(33)41(36-18-6-4-16-34(36)40)29-22-30(42-44(54)48(58)52(62)49(59)45(42)55)24-31(23-29)43-46(56)50(60)53(63)51(61)47(43)57/h3-25H,2H2,1H3
InChIKeyHCLCPYZYYWGYOZ-UHFFFAOYSA-N
XLogP2.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500800.94
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 174118896
CID 174118896
2-ethyl-1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235572
1-[3-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 139394595
2-ethyl-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070733
CID 174118971
CID 174118971
2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070919
CID 174118953
CID 174118953
2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169071753
2-ethyl-1-[4-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 170236015
2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166043045
2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169070215
2-ethyl-1-[4-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 170236117

Frequently Asked Questions

What is the IUPAC name of CID 174119147?
The IUPAC name of CID 174119147 (CID 174119147) is not available.
What is the SMILES notation for CID 174119147?
The canonical SMILES for CID 174119147 is [B]c1c([B])c([B])c(-c2cc(-c3c([B])c([B])c([B])c([B])c3[B])cc(-c3c4ccccc4c(-c4cccc(-c5cccc(-n6c(CC)nc7ccccc76)c5)c4)c4ccccc34)c2)c([B])c1[B].
What is the InChIKey of CID 174119147?
The InChIKey is HCLCPYZYYWGYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H28B10N2/c1-2-39-64-37-19-7-8-20-38(37)65(39)32-14-10-12-27(25-32)26-11-9-13-28(21-26)40-33-15-3-5-17-35(33)41(36-18-6-4-16-34(36)40)29-22-30(42-44(54)48(58)52(62)49(59)45(42)55)24-31(23-29)43-46(56)50(60)53(63)51(61)47(43)57/h3-25H,2H2,1H3.
What are the key properties of CID 174119147?
CID 174119147 has a molecular weight of 800.94 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174119147 is sourced from PubChem (CID 174119147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).