CID 158760527

C52H36BBrNS — CID 158760527

IUPAC—
SMILESBrc1ccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2c1.[B]=NS.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C26H17Br.C26H18.BHNS/c27-20-15-16-23-24(17-20)26(19-11-5-2-6-12-19)22-14-8-7-13-21(22)25(23)18-9-3-1-4-10-18;1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25;1-2-3/h1-17H;1-18H;3H
InChIKeyZCUIFCDTNHEART-UHFFFAOYSA-N
MW797.65 g/mol
LogP15.60
Rot. Bonds4

About CID 158760527

CID 158760527 (PubChem CID 158760527) has the molecular formula C52H36BBrNS and a molecular weight of 797.65 g/mol.

Molecular Properties

Compound NameCID 158760527
PubChem CID158760527
Molecular FormulaC52H36BBrNS
Molecular Weight797.65 g/mol
Exact Mass796.18
IUPAC Name—
SMILESBrc1ccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2c1.[B]=NS.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C26H17Br.C26H18.BHNS/c27-20-15-16-23-24(17-20)26(19-11-5-2-6-12-19)22-14-8-7-13-21(22)25(23)18-9-3-1-4-10-18;1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25;1-2-3/h1-17H;1-18H;3H
InChIKeyZCUIFCDTNHEART-UHFFFAOYSA-N
XLogP15.60
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.65
LogP ≤ 515.60
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 89363950
6-bromo-2,3-bis(ethenyl)-1,4-diphenylnaphthalene
CID 123580196
9-(7-bromonaphthalen-2-yl)-10-phenylanthracene
CID 134391865
2-bromo-9,10-bis(4-naphthalen-2-ylphenyl)anthracene
CID 58121670
9-[4-(3-bromophenyl)phenyl]-10-phenylanthracene
CID 86607954
3,9-dibromo-7,12-diphenylbenzo[k]fluoranthene
CID 71071926
7-bromo-4-methyl-1,2-diphenylnaphthalene
CID 166066890
2-[2-bromo-10-(9H-carbazol-2-yl)anthracen-9-yl]-9H-carbazole
CID 171477204
2,6,9,10-tetrakis(4-phenylphenyl)anthracene
CID 123923188
2,6,9,10-tetraphenylanthracene
CID 58645118

Frequently Asked Questions

What is the IUPAC name of CID 158760527?
The IUPAC name of CID 158760527 (CID 158760527) is not available.
What is the SMILES notation for CID 158760527?
The canonical SMILES for CID 158760527 is Brc1ccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2c1.[B]=NS.c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of CID 158760527?
The InChIKey is ZCUIFCDTNHEART-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Br.C26H18.BHNS/c27-20-15-16-23-24(17-20)26(19-11-5-2-6-12-19)22-14-8-7-13-21(22)25(23)18-9-3-1-4-10-18;1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25;1-2-3/h1-17H;1-18H;3H.
What are the key properties of CID 158760527?
CID 158760527 has a molecular weight of 797.65 g/mol, XLogP of 15.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158760527 is sourced from PubChem (CID 158760527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).