CID 174119072

C38H19B7N2 — CID 174119072

IUPAC—
SMILES[B]c1c([B])c([B])c2c([B])c(-c3c4ccccc4c(-c4cccc(-n5c(C)nc6ccccc65)c4)c4ccccc34)c([B])c([B])c2c1[B]
InChIInChI=1S/C38H19B7N2/c1-18-46-25-15-6-7-16-26(25)47(18)20-10-8-9-19(17-20)27-21-11-2-4-13-23(21)28(24-14-5-3-12-22(24)27)29-32(39)30-31(34(41)33(29)40)36(43)38(45)37(44)35(30)42/h2-17H,1H3
InChIKeyBXNMQQSWPBTDLU-UHFFFAOYSA-N
MW579.27 g/mol
LogP1.68
Rot. Bonds3

About CID 174119072

CID 174119072 (PubChem CID 174119072) has the molecular formula C38H19B7N2 and a molecular weight of 579.27 g/mol.

Molecular Properties

Compound NameCID 174119072
PubChem CID174119072
Molecular FormulaC38H19B7N2
Molecular Weight579.27 g/mol
Exact Mass580.22
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c([B])c(-c3c4ccccc4c(-c4cccc(-n5c(C)nc6ccccc65)c4)c4ccccc34)c([B])c([B])c2c1[B]
InChIInChI=1S/C38H19B7N2/c1-18-46-25-15-6-7-16-26(25)47(18)20-10-8-9-19(17-20)27-21-11-2-4-13-23(21)28(24-14-5-3-12-22(24)27)29-32(39)30-31(34(41)33(29)40)36(43)38(45)37(44)35(30)42/h2-17H,1H3
InChIKeyBXNMQQSWPBTDLU-UHFFFAOYSA-N
XLogP1.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.27
LogP ≤ 51.68
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 174118953
CID 174118953
1-[3-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 170235619
CID 174119147
CID 174119147
CID 174118896
CID 174118896
2-methyl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 169071319
2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 170236086
2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070458
1-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169070288
2-methyl-1-[4-[10-[3-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 59408445
2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070456
2-methyl-1-[8-(2-methylbenzimidazol-1-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]benzimidazole
CID 155333103
2-methyl-1-[4-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 87412320

Frequently Asked Questions

What is the IUPAC name of CID 174119072?
The IUPAC name of CID 174119072 (CID 174119072) is not available.
What is the SMILES notation for CID 174119072?
The canonical SMILES for CID 174119072 is [B]c1c([B])c([B])c2c([B])c(-c3c4ccccc4c(-c4cccc(-n5c(C)nc6ccccc65)c4)c4ccccc34)c([B])c([B])c2c1[B].
What is the InChIKey of CID 174119072?
The InChIKey is BXNMQQSWPBTDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19B7N2/c1-18-46-25-15-6-7-16-26(25)47(18)20-10-8-9-19(17-20)27-21-11-2-4-13-23(21)28(24-14-5-3-12-22(24)27)29-32(39)30-31(34(41)33(29)40)36(43)38(45)37(44)35(30)42/h2-17H,1H3.
What are the key properties of CID 174119072?
CID 174119072 has a molecular weight of 579.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174119072 is sourced from PubChem (CID 174119072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).