CID 174118071

C51H23B13N2 — CID 174118071

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3ccc(-n4c(C([B])([B])C([B])([B])[B])nc5ccccc54)c4ccccc34)c3c([B])c([B])c([B])c([B])c3c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2c1[B]
InChIInChI=1S/C51H23B13N2/c52-41-37-35(28-22-26(24-11-3-1-4-12-24)21-27(23-28)25-13-5-2-6-14-25)38-40(44(55)48(59)46(57)42(38)53)36(39(37)43(54)47(58)45(41)56)31-19-20-33(30-16-8-7-15-29(30)31)66-34-18-10-9-17-32(34)65-49(66)50(60,61)51(62,63)64/h1-23H
InChIKeyMGASDIMKXLONLO-UHFFFAOYSA-N
MW804.32 g/mol
LogP1.57
Rot. Bonds7

About CID 174118071

CID 174118071 (PubChem CID 174118071) has the molecular formula C51H23B13N2 and a molecular weight of 804.32 g/mol.

Molecular Properties

Compound NameCID 174118071
PubChem CID174118071
Molecular FormulaC51H23B13N2
Molecular Weight804.32 g/mol
Exact Mass806.31
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3ccc(-n4c(C([B])([B])C([B])([B])[B])nc5ccccc54)c4ccccc34)c3c([B])c([B])c([B])c([B])c3c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2c1[B]
InChIInChI=1S/C51H23B13N2/c52-41-37-35(28-22-26(24-11-3-1-4-12-24)21-27(23-28)25-13-5-2-6-14-25)38-40(44(55)48(59)46(57)42(38)53)36(39(37)43(54)47(58)45(41)56)31-19-20-33(30-16-8-7-15-29(30)31)66-34-18-10-9-17-32(34)65-49(66)50(60,61)51(62,63)64/h1-23H
InChIKeyMGASDIMKXLONLO-UHFFFAOYSA-N
XLogP1.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.32
LogP ≤ 51.57
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 174117983
CID 174117983
CID 174117794
CID 174117794
CID 174118294
CID 174118294
CID 174118268
CID 174118268
CID 174118594
CID 174118594
CID 174119654
CID 174119654
CID 174119871
CID 174119871
1-[4-[10-(2,5-diphenylphenyl)-2-phenylanthracen-9-yl]naphthalen-1-yl]-2-ethylbenzimidazole
CID 166043177
2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043026
2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043037
CID 174119174
CID 174119174
1-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 58898414

Frequently Asked Questions

What is the IUPAC name of CID 174118071?
The IUPAC name of CID 174118071 (CID 174118071) is not available.
What is the SMILES notation for CID 174118071?
The canonical SMILES for CID 174118071 is [B]c1c([B])c([B])c2c(-c3ccc(-n4c(C([B])([B])C([B])([B])[B])nc5ccccc54)c4ccccc34)c3c([B])c([B])c([B])c([B])c3c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2c1[B].
What is the InChIKey of CID 174118071?
The InChIKey is MGASDIMKXLONLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H23B13N2/c52-41-37-35(28-22-26(24-11-3-1-4-12-24)21-27(23-28)25-13-5-2-6-14-25)38-40(44(55)48(59)46(57)42(38)53)36(39(37)43(54)47(58)45(41)56)31-19-20-33(30-16-8-7-15-29(30)31)66-34-18-10-9-17-32(34)65-49(66)50(60,61)51(62,63)64/h1-23H.
What are the key properties of CID 174118071?
CID 174118071 has a molecular weight of 804.32 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118071 is sourced from PubChem (CID 174118071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).