CID 174117983

C40H17B11N2 — CID 174117983

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3ccccc3-n3c(C([B])([B])[B])nc4ccccc43)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[B]
InChIInChI=1S/C40H17B11N2/c41-31-27-25(20-16-14-19(15-17-20)18-8-2-1-3-9-18)28-30(34(44)38(48)36(46)32(28)42)26(29(27)33(43)37(47)35(31)45)21-10-4-6-12-23(21)53-24-13-7-5-11-22(24)52-39(53)40(49,50)51/h1-17H
InChIKeyBUDWLERQOOOKEX-UHFFFAOYSA-N
MW644.52 g/mol
LogP-0.70
Rot. Bonds5

About CID 174117983

CID 174117983 (PubChem CID 174117983) has the molecular formula C40H17B11N2 and a molecular weight of 644.52 g/mol.

Molecular Properties

Compound NameCID 174117983
PubChem CID174117983
Molecular FormulaC40H17B11N2
Molecular Weight644.52 g/mol
Exact Mass646.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3ccccc3-n3c(C([B])([B])[B])nc4ccccc43)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[B]
InChIInChI=1S/C40H17B11N2/c41-31-27-25(20-16-14-19(15-17-20)18-8-2-1-3-9-18)28-30(34(44)38(48)36(46)32(28)42)26(29(27)33(43)37(47)35(31)45)21-10-4-6-12-23(21)53-24-13-7-5-11-22(24)52-39(53)40(49,50)51/h1-17H
InChIKeyBUDWLERQOOOKEX-UHFFFAOYSA-N
XLogP-0.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.52
LogP ≤ 5-0.70
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 174118071
CID 174118071
CID 174119174
CID 174119174
CID 174118268
CID 174118268
CID 174118594
CID 174118594
CID 174120702
CID 174120702
CID 174119246
CID 174119246
2-methyl-1-[2-(10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 170235498
CID 174119871
CID 174119871
1-[2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 169070276
1-[2-[9,10-diphenyl-6-[2-(2-phenylbenzimidazol-1-yl)phenyl]anthracen-2-yl]phenyl]-2-phenylbenzimidazole
CID 58953786
CID 174119654
CID 174119654
CID 174117794
CID 174117794

Frequently Asked Questions

What is the IUPAC name of CID 174117983?
The IUPAC name of CID 174117983 (CID 174117983) is not available.
What is the SMILES notation for CID 174117983?
The canonical SMILES for CID 174117983 is [B]c1c([B])c([B])c2c(-c3ccccc3-n3c(C([B])([B])[B])nc4ccccc43)c3c([B])c([B])c([B])c([B])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[B].
What is the InChIKey of CID 174117983?
The InChIKey is BUDWLERQOOOKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H17B11N2/c41-31-27-25(20-16-14-19(15-17-20)18-8-2-1-3-9-18)28-30(34(44)38(48)36(46)32(28)42)26(29(27)33(43)37(47)35(31)45)21-10-4-6-12-23(21)53-24-13-7-5-11-22(24)52-39(53)40(49,50)51/h1-17H.
What are the key properties of CID 174117983?
CID 174117983 has a molecular weight of 644.52 g/mol, XLogP of -0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174117983 is sourced from PubChem (CID 174117983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).