CID 174120506

C51H27B5N2S — CID 174120506

IUPAC—
SMILES[B]c1c([B])c([B])c(-n2c(-c3cccc(-c4c5ccccc5c(-c5cccc6sc7ccccc7c56)c5cc(-c6ccccc6)ccc45)c3)nc3ccccc32)c([B])c1[B]
InChIInChI=1S/C51H27B5N2S/c52-45-46(53)48(55)50(49(56)47(45)54)58-39-21-8-7-20-38(39)57-51(58)31-15-10-14-30(26-31)42-32-16-4-5-17-33(32)43(37-27-29(24-25-34(37)42)28-12-2-1-3-13-28)36-19-11-23-41-44(36)35-18-6-9-22-40(35)59-41/h1-27H
InChIKeyJCLCAKCYLTXNCK-UHFFFAOYSA-N
MW753.92 g/mol
LogP8.34
Rot. Bonds5

About CID 174120506

CID 174120506 (PubChem CID 174120506) has the molecular formula C51H27B5N2S and a molecular weight of 753.92 g/mol.

Molecular Properties

Compound NameCID 174120506
PubChem CID174120506
Molecular FormulaC51H27B5N2S
Molecular Weight753.92 g/mol
Exact Mass754.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-n2c(-c3cccc(-c4c5ccccc5c(-c5cccc6sc7ccccc7c56)c5cc(-c6ccccc6)ccc45)c3)nc3ccccc32)c([B])c1[B]
InChIInChI=1S/C51H27B5N2S/c52-45-46(53)48(55)50(49(56)47(45)54)58-39-21-8-7-20-38(39)57-51(58)31-15-10-14-30(26-31)42-32-16-4-5-17-33(32)43(37-27-29(24-25-34(37)42)28-12-2-1-3-13-28)36-19-11-23-41-44(36)35-18-6-9-22-40(35)59-41/h1-27H
InChIKeyJCLCAKCYLTXNCK-UHFFFAOYSA-N
XLogP8.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.92
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole
CID 170236586
CID 174120499
CID 174120499
1-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)-2-ethylbenzimidazole
CID 170236506
1-[3-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070504
CID 174120716
CID 174120716
1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071618
1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 170236710
1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole
CID 169070702
1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071190
1-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole
CID 169072085
1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953721
2-[3-[10-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;2-[4-[10-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;2-[6-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]-1-phenylbenzimidazole
CID 158746248

Frequently Asked Questions

What is the IUPAC name of CID 174120506?
The IUPAC name of CID 174120506 (CID 174120506) is not available.
What is the SMILES notation for CID 174120506?
The canonical SMILES for CID 174120506 is [B]c1c([B])c([B])c(-n2c(-c3cccc(-c4c5ccccc5c(-c5cccc6sc7ccccc7c56)c5cc(-c6ccccc6)ccc45)c3)nc3ccccc32)c([B])c1[B].
What is the InChIKey of CID 174120506?
The InChIKey is JCLCAKCYLTXNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H27B5N2S/c52-45-46(53)48(55)50(49(56)47(45)54)58-39-21-8-7-20-38(39)57-51(58)31-15-10-14-30(26-31)42-32-16-4-5-17-33(32)43(37-27-29(24-25-34(37)42)28-12-2-1-3-13-28)36-19-11-23-41-44(36)35-18-6-9-22-40(35)59-41/h1-27H.
What are the key properties of CID 174120506?
CID 174120506 has a molecular weight of 753.92 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174120506 is sourced from PubChem (CID 174120506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).