CID 159033851

C78H57BBrO2 — CID 159033851

IUPAC—
SMILESCC1(C)c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2-c2c1ccc1ccccc21.CC1(C)c2cccc(Br)c2-c2c1ccc1ccccc21.O[B]Oc1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C39H28.C20H14BO2.C19H15Br/c1-39(2)33-22-12-21-32(38(33)37-27-16-7-6-13-25(27)23-24-34(37)39)36-30-19-10-8-17-28(30)35(26-14-4-3-5-15-26)29-18-9-11-20-31(29)36;22-21-23-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;1-19(2)14-8-5-9-16(20)18(14)17-13-7-4-3-6-12(13)10-11-15(17)19/h3-24H,1-2H3;1-13,22H;3-11H,1-2H3
InChIKeyKONBKEHYJVYEMJ-UHFFFAOYSA-N
MW1117.03 g/mol
LogP21.26
Rot. Bonds5

About CID 159033851

CID 159033851 (PubChem CID 159033851) has the molecular formula C78H57BBrO2 and a molecular weight of 1117.03 g/mol.

Molecular Properties

Compound NameCID 159033851
PubChem CID159033851
Molecular FormulaC78H57BBrO2
Molecular Weight1117.03 g/mol
Exact Mass1115.36
IUPAC Name—
SMILESCC1(C)c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2-c2c1ccc1ccccc21.CC1(C)c2cccc(Br)c2-c2c1ccc1ccccc21.O[B]Oc1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C39H28.C20H14BO2.C19H15Br/c1-39(2)33-22-12-21-32(38(33)37-27-16-7-6-13-25(27)23-24-34(37)39)36-30-19-10-8-17-28(30)35(26-14-4-3-5-15-26)29-18-9-11-20-31(29)36;22-21-23-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;1-19(2)14-8-5-9-16(20)18(14)17-13-7-4-3-6-12(13)10-11-15(17)19/h3-24H,1-2H3;1-13,22H;3-11H,1-2H3
InChIKeyKONBKEHYJVYEMJ-UHFFFAOYSA-N
XLogP21.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.03
LogP ≤ 521.26
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'}

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Related Compounds

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7,7-dimethyl-8-[10-(2-phenylphenyl)anthracen-9-yl]benzo[c]fluorene
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2-[10-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]anthracen-9-yl]dibenzofuran;7,7-dimethyl-11-[10-(3-phenylphenyl)anthracen-9-yl]benzo[c]fluorene
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CID 140792227
7,7-dimethyl-2-(10-phenylanthracen-9-yl)benzo[c]fluorene
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Frequently Asked Questions

What is the IUPAC name of CID 159033851?
The IUPAC name of CID 159033851 (CID 159033851) is not available.
What is the SMILES notation for CID 159033851?
The canonical SMILES for CID 159033851 is CC1(C)c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2-c2c1ccc1ccccc21.CC1(C)c2cccc(Br)c2-c2c1ccc1ccccc21.O[B]Oc1c2ccccc2c(-c2ccccc2)c2ccccc12.
What is the InChIKey of CID 159033851?
The InChIKey is KONBKEHYJVYEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28.C20H14BO2.C19H15Br/c1-39(2)33-22-12-21-32(38(33)37-27-16-7-6-13-25(27)23-24-34(37)39)36-30-19-10-8-17-28(30)35(26-14-4-3-5-15-26)29-18-9-11-20-31(29)36;22-21-23-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;1-19(2)14-8-5-9-16(20)18(14)17-13-7-4-3-6-12(13)10-11-15(17)19/h3-24H,1-2H3;1-13,22H;3-11H,1-2H3.
What are the key properties of CID 159033851?
CID 159033851 has a molecular weight of 1117.03 g/mol, XLogP of 21.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159033851 is sourced from PubChem (CID 159033851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).