CID 174120499

C51H29B3N2O2S — CID 174120499

IUPAC—
SMILES[B]c1c([B])c(O)c(O)c(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4cccc5sc6ccccc6c45)c4cc(-c5ccccc5)ccc34)cc2)c1[B]
InChIInChI=1S/C51H29B3N2O2S/c52-46-45(49(57)50(58)48(54)47(46)53)51-55-38-17-7-8-18-39(38)56(51)31-24-21-29(22-25-31)42-32-13-4-5-14-33(32)43(37-27-30(23-26-34(37)42)28-11-2-1-3-12-28)36-16-10-20-41-44(36)35-15-6-9-19-40(35)59-41/h1-27,57-58H
InChIKeySFJJURFHJMLHSU-UHFFFAOYSA-N
MW766.31 g/mol
LogP10.16
Rot. Bonds5

About CID 174120499

CID 174120499 (PubChem CID 174120499) has the molecular formula C51H29B3N2O2S and a molecular weight of 766.31 g/mol.

Molecular Properties

Compound NameCID 174120499
PubChem CID174120499
Molecular FormulaC51H29B3N2O2S
Molecular Weight766.31 g/mol
Exact Mass766.22
IUPAC Name—
SMILES[B]c1c([B])c(O)c(O)c(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4cccc5sc6ccccc6c45)c4cc(-c5ccccc5)ccc34)cc2)c1[B]
InChIInChI=1S/C51H29B3N2O2S/c52-46-45(49(57)50(58)48(54)47(46)53)51-55-38-17-7-8-18-39(38)56(51)31-24-21-29(22-25-31)42-32-13-4-5-14-33(32)43(37-27-30(23-26-34(37)42)28-11-2-1-3-12-28)36-16-10-20-41-44(36)35-15-6-9-19-40(35)59-41/h1-27,57-58H
InChIKeySFJJURFHJMLHSU-UHFFFAOYSA-N
XLogP10.16
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.31
LogP ≤ 510.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

CID 174120506
CID 174120506
1-[3-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)phenyl]-2-methylbenzimidazole
CID 170236586
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
1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole
CID 169070702
CID 174117789
CID 174117789
1-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)-2-ethylbenzimidazole
CID 170236506
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953721
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
CID 174120328
CID 174120328
2-[4-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)phenyl]-1-naphthalen-2-ylbenzimidazole
CID 170236636
2-(2,12-diphenyltetracen-5-yl)-1-phenylbenzimidazole
CID 168827448

Frequently Asked Questions

What is the IUPAC name of CID 174120499?
The IUPAC name of CID 174120499 (CID 174120499) is not available.
What is the SMILES notation for CID 174120499?
The canonical SMILES for CID 174120499 is [B]c1c([B])c(O)c(O)c(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4cccc5sc6ccccc6c45)c4cc(-c5ccccc5)ccc34)cc2)c1[B].
What is the InChIKey of CID 174120499?
The InChIKey is SFJJURFHJMLHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29B3N2O2S/c52-46-45(49(57)50(58)48(54)47(46)53)51-55-38-17-7-8-18-39(38)56(51)31-24-21-29(22-25-31)42-32-13-4-5-14-33(32)43(37-27-30(23-26-34(37)42)28-11-2-1-3-12-28)36-16-10-20-41-44(36)35-15-6-9-19-40(35)59-41/h1-27,57-58H.
What are the key properties of CID 174120499?
CID 174120499 has a molecular weight of 766.31 g/mol, XLogP of 10.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174120499 is sourced from PubChem (CID 174120499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).