CID 174118268

C46H29B3N2 — CID 174118268

IUPAC—
SMILES[B]C([B])([B])c1nc2ccccc2n1-c1cccc(-c2c3ccccc3c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccccc23)c1
InChIInChI=1S/C46H29B3N2/c47-46(48,49)45-50-41-24-11-12-25-42(41)51(45)36-19-13-18-32(29-36)43-37-20-7-9-22-39(37)44(40-23-10-8-21-38(40)43)35-27-33(30-14-3-1-4-15-30)26-34(28-35)31-16-5-2-6-17-31/h1-29H
InChIKeyLQDZOCQXXVZYMX-UHFFFAOYSA-N
MW642.19 g/mol
LogP10.62
Rot. Bonds6

About CID 174118268

CID 174118268 (PubChem CID 174118268) has the molecular formula C46H29B3N2 and a molecular weight of 642.19 g/mol.

Molecular Properties

Compound NameCID 174118268
PubChem CID174118268
Molecular FormulaC46H29B3N2
Molecular Weight642.19 g/mol
Exact Mass642.26
IUPAC Name—
SMILES[B]C([B])([B])c1nc2ccccc2n1-c1cccc(-c2c3ccccc3c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccccc23)c1
InChIInChI=1S/C46H29B3N2/c47-46(48,49)45-50-41-24-11-12-25-42(41)51(45)36-19-13-18-32(29-36)43-37-20-7-9-22-39(37)44(40-23-10-8-21-38(40)43)35-27-33(30-14-3-1-4-15-30)26-34(28-35)31-16-5-2-6-17-31/h1-29H
InChIKeyLQDZOCQXXVZYMX-UHFFFAOYSA-N
XLogP10.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.19
LogP ≤ 510.62
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

1-[3-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 170235619
CID 174118212
CID 174118212
1-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169070288
1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-(4-phenylphenyl)benzimidazole
CID 59010634
2-methyl-1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070456
1-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]phenyl]-2-phenylbenzimidazole
CID 166509863
2-methyl-1-[4-[10-[3-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 59408445
9-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]carbazole;9-[3-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 161402260
1-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 58898414
9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole;9-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole;9-[3-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 159418617
CID 174119871
CID 174119871
2-tert-butyl-1-[4-(2,10-diphenylanthracen-9-yl)phenyl]benzimidazole
CID 166043099

Frequently Asked Questions

What is the IUPAC name of CID 174118268?
The IUPAC name of CID 174118268 (CID 174118268) is not available.
What is the SMILES notation for CID 174118268?
The canonical SMILES for CID 174118268 is [B]C([B])([B])c1nc2ccccc2n1-c1cccc(-c2c3ccccc3c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccccc23)c1.
What is the InChIKey of CID 174118268?
The InChIKey is LQDZOCQXXVZYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29B3N2/c47-46(48,49)45-50-41-24-11-12-25-42(41)51(45)36-19-13-18-32(29-36)43-37-20-7-9-22-39(37)44(40-23-10-8-21-38(40)43)35-27-33(30-14-3-1-4-15-30)26-34(28-35)31-16-5-2-6-17-31/h1-29H.
What are the key properties of CID 174118268?
CID 174118268 has a molecular weight of 642.19 g/mol, XLogP of 10.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118268 is sourced from PubChem (CID 174118268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).