CID 174119174

C39H20B8N2 — CID 174119174

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3ccccc3-n3c(CC)nc4ccccc43)c3c([B])c([B])c([B])c([B])c3c(-c3ccc4ccccc4c3)c2c1[B]
InChIInChI=1S/C39H20B8N2/c1-2-25-48-22-12-6-8-14-24(22)49(25)23-13-7-5-11-21(23)27-30-28(32(40)36(44)38(46)34(30)42)26(20-16-15-18-9-3-4-10-19(18)17-20)29-31(27)35(43)39(47)37(45)33(29)41/h3-17H,2H2,1H3
InChIKeyOTFACEJLURVWGY-UHFFFAOYSA-N
MW603.10 g/mol
LogP0.73
Rot. Bonds4

About CID 174119174

CID 174119174 (PubChem CID 174119174) has the molecular formula C39H20B8N2 and a molecular weight of 603.10 g/mol.

Molecular Properties

Compound NameCID 174119174
PubChem CID174119174
Molecular FormulaC39H20B8N2
Molecular Weight603.10 g/mol
Exact Mass604.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3ccccc3-n3c(CC)nc4ccccc43)c3c([B])c([B])c([B])c([B])c3c(-c3ccc4ccccc4c3)c2c1[B]
InChIInChI=1S/C39H20B8N2/c1-2-25-48-22-12-6-8-14-24(22)49(25)23-13-7-5-11-21(23)27-30-28(32(40)36(44)38(46)34(30)42)26(20-16-15-18-9-3-4-10-19(18)17-20)29-31(27)35(43)39(47)37(45)33(29)41/h3-17H,2H2,1H3
InChIKeyOTFACEJLURVWGY-UHFFFAOYSA-N
XLogP0.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.10
LogP ≤ 50.73
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 174118857
CID 174118857
CID 174119126
CID 174119126
2-ethyl-1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235572
CID 174117983
CID 174117983
2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235869
1-[2-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 166509851
1-[2-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 169070522
2-ethyl-1-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169071506
2-ethyl-1-[2-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 170236122
2-ethyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070062
CID 174118594
CID 174118594
CID 174118971
CID 174118971

Frequently Asked Questions

What is the IUPAC name of CID 174119174?
The IUPAC name of CID 174119174 (CID 174119174) is not available.
What is the SMILES notation for CID 174119174?
The canonical SMILES for CID 174119174 is [B]c1c([B])c([B])c2c(-c3ccccc3-n3c(CC)nc4ccccc43)c3c([B])c([B])c([B])c([B])c3c(-c3ccc4ccccc4c3)c2c1[B].
What is the InChIKey of CID 174119174?
The InChIKey is OTFACEJLURVWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20B8N2/c1-2-25-48-22-12-6-8-14-24(22)49(25)23-13-7-5-11-21(23)27-30-28(32(40)36(44)38(46)34(30)42)26(20-16-15-18-9-3-4-10-19(18)17-20)29-31(27)35(43)39(47)37(45)33(29)41/h3-17H,2H2,1H3.
What are the key properties of CID 174119174?
CID 174119174 has a molecular weight of 603.10 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174119174 is sourced from PubChem (CID 174119174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).