CID 174118971

C41H25B5N2 — CID 174118971

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3ccc(-c4ccc(-n5c(CC)nc6ccccc65)cc4)cc3)c3ccccc23)c([B])c1[B]
InChIInChI=1S/C41H25B5N2/c1-2-33-47-31-13-7-8-14-32(31)48(33)26-21-19-24(20-22-26)23-15-17-25(18-16-23)34-27-9-3-5-11-29(27)35(30-12-6-4-10-28(30)34)36-37(42)39(44)41(46)40(45)38(36)43/h3-22H,2H2,1H3
InChIKeyRGJYMRVLSLSBHP-UHFFFAOYSA-N
MW599.73 g/mol
LogP4.86
Rot. Bonds5

About CID 174118971

CID 174118971 (PubChem CID 174118971) has the molecular formula C41H25B5N2 and a molecular weight of 599.73 g/mol.

Molecular Properties

Compound NameCID 174118971
PubChem CID174118971
Molecular FormulaC41H25B5N2
Molecular Weight599.73 g/mol
Exact Mass600.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3ccc(-c4ccc(-n5c(CC)nc6ccccc65)cc4)cc3)c3ccccc23)c([B])c1[B]
InChIInChI=1S/C41H25B5N2/c1-2-33-47-31-13-7-8-14-32(31)48(33)26-21-19-24(20-22-26)23-15-17-25(18-16-23)34-27-9-3-5-11-29(27)35(30-12-6-4-10-28(30)34)36-37(42)39(44)41(46)40(45)38(36)43/h3-22H,2H2,1H3
InChIKeyRGJYMRVLSLSBHP-UHFFFAOYSA-N
XLogP4.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 54.86
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-[4-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 153433793
2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169071344
CID 174119147
CID 174119147
2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166043045
2-ethyl-1-[4-(3-phenyl-10-triphenylen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 166042892
2-ethyl-1-[4-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 170236015
1-[4-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]phenyl]-2-ethylbenzimidazole
CID 170236754
2-ethyl-1-[4-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 170236117
2-ethyl-1-[4-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166042959
CID 174117789
CID 174117789
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;2-ethyl-1-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 160637749

Frequently Asked Questions

What is the IUPAC name of CID 174118971?
The IUPAC name of CID 174118971 (CID 174118971) is not available.
What is the SMILES notation for CID 174118971?
The canonical SMILES for CID 174118971 is [B]c1c([B])c([B])c(-c2c3ccccc3c(-c3ccc(-c4ccc(-n5c(CC)nc6ccccc65)cc4)cc3)c3ccccc23)c([B])c1[B].
What is the InChIKey of CID 174118971?
The InChIKey is RGJYMRVLSLSBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25B5N2/c1-2-33-47-31-13-7-8-14-32(31)48(33)26-21-19-24(20-22-26)23-15-17-25(18-16-23)34-27-9-3-5-11-29(27)35(30-12-6-4-10-28(30)34)36-37(42)39(44)41(46)40(45)38(36)43/h3-22H,2H2,1H3.
What are the key properties of CID 174118971?
CID 174118971 has a molecular weight of 599.73 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118971 is sourced from PubChem (CID 174118971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).