CID 174118896

C47H29B5N2 — CID 174118896

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5cccc(-n6c(CC)nc7ccccc76)c5)c4)c4ccccc34)cc2)c([B])c1[B]
InChIInChI=1S/C47H29B5N2/c1-2-39-53-37-19-7-8-20-38(37)54(39)32-14-10-12-30(26-32)29-11-9-13-31(25-29)41-35-17-5-3-15-33(35)40(34-16-4-6-18-36(34)41)27-21-23-28(24-22-27)42-43(48)45(50)47(52)46(51)44(42)49/h3-26H,2H2,1H3
InChIKeyRKZHDHRQOACRJP-UHFFFAOYSA-N
MW675.82 g/mol
LogP6.53
Rot. Bonds6

About CID 174118896

CID 174118896 (PubChem CID 174118896) has the molecular formula C47H29B5N2 and a molecular weight of 675.82 g/mol.

Molecular Properties

Compound NameCID 174118896
PubChem CID174118896
Molecular FormulaC47H29B5N2
Molecular Weight675.82 g/mol
Exact Mass676.28
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5cccc(-n6c(CC)nc7ccccc76)c5)c4)c4ccccc34)cc2)c([B])c1[B]
InChIInChI=1S/C47H29B5N2/c1-2-39-53-37-19-7-8-20-38(37)54(39)32-14-10-12-30(26-32)29-11-9-13-31(25-29)41-35-17-5-3-15-33(35)40(34-16-4-6-18-36(34)41)27-21-23-28(24-22-27)42-43(48)45(50)47(52)46(51)44(42)49/h3-26H,2H2,1H3
InChIKeyRKZHDHRQOACRJP-UHFFFAOYSA-N
XLogP6.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.82
LogP ≤ 56.53
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 174119147
CID 174119147
2-ethyl-1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235572
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
1-[3-[10-[3-(2,4-diphenylphenyl)phenyl]anthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 139394595
CID 174118971
CID 174118971
2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070919
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
CID 174118953
CID 174118953
2-ethyl-1-[4-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 170236117
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
1-[6-(9,10-diphenylanthracen-2-yl)naphthalen-2-yl]-2-ethylbenzimidazole
CID 170235698

Frequently Asked Questions

What is the IUPAC name of CID 174118896?
The IUPAC name of CID 174118896 (CID 174118896) is not available.
What is the SMILES notation for CID 174118896?
The canonical SMILES for CID 174118896 is [B]c1c([B])c([B])c(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5cccc(-n6c(CC)nc7ccccc76)c5)c4)c4ccccc34)cc2)c([B])c1[B].
What is the InChIKey of CID 174118896?
The InChIKey is RKZHDHRQOACRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29B5N2/c1-2-39-53-37-19-7-8-20-38(37)54(39)32-14-10-12-30(26-32)29-11-9-13-31(25-29)41-35-17-5-3-15-33(35)40(34-16-4-6-18-36(34)41)27-21-23-28(24-22-27)42-43(48)45(50)47(52)46(51)44(42)49/h3-26H,2H2,1H3.
What are the key properties of CID 174118896?
CID 174118896 has a molecular weight of 675.82 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118896 is sourced from PubChem (CID 174118896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).