9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid

C78H56BBr3O2 — CID 157410687

IUPAC9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid
SMILESBrc1c2ccccc2c(-c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2ccccc12.Brc1c2ccccc2c(Br)c2ccccc12.OB(O)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H27Br.C25H21BO2.C14H8Br2/c40-38-35-22-12-10-20-33(35)37(34-21-11-13-23-36(34)38)28-24-26-32(27-25-28)39(29-14-4-1-5-15-29,30-16-6-2-7-17-30)31-18-8-3-9-19-31;27-26(28)24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-27H;1-19,27-28H;1-8H
InChIKeyBOGFHDYPXUKAGR-UHFFFAOYSA-N
MW1275.83 g/mol
LogP20.07
Rot. Bonds10

About 9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid

9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid (PubChem CID 157410687) has the molecular formula C78H56BBr3O2 and a molecular weight of 1275.83 g/mol. Its IUPAC name is 9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid.

Molecular Properties

Compound Name9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid
PubChem CID157410687
Molecular FormulaC78H56BBr3O2
Molecular Weight1275.83 g/mol
Exact Mass1272.19
IUPAC Name9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid
SMILESBrc1c2ccccc2c(-c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2ccccc12.Brc1c2ccccc2c(Br)c2ccccc12.OB(O)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H27Br.C25H21BO2.C14H8Br2/c40-38-35-22-12-10-20-33(35)37(34-21-11-13-23-36(34)38)28-24-26-32(27-25-28)39(29-14-4-1-5-15-29,30-16-6-2-7-17-30)31-18-8-3-9-19-31;27-26(28)24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-27H;1-19,27-28H;1-8H
InChIKeyBOGFHDYPXUKAGR-UHFFFAOYSA-N
XLogP20.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.83
LogP ≤ 520.07
H-Bond Donors ≤ 52
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid
CID 161175388
9,10-bis(4-tritylphenyl)anthracene;sulfanol;tritide
CID 161435111
9-bromo-10-[4-(trifluoromethyl)phenyl]anthracene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 160946895
1-bromo-5-(4-bromophenyl)naphthalene;(4-bromophenyl)boronic acid;1,5-dibromonaphthalene;(10-phenylanthracen-9-yl)boronic acid;9-phenyl-10-[4-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]phenyl]anthracene
CID 157421557
[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid
CID 90071208
9-[4-(4-anthracen-9-ylphenyl)phenyl]-10-bromoanthracene
CID 58321112
9-bromo-2-chloro-10-phenylanthracene
CID 90194805
4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59221775
2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid
CID 159733826
[9,9-dimethyl-7-(4-tritylphenyl)fluoren-2-yl]boronic acid
CID 142699767
anthracen-9-ylboronic acid;9-(4-anthracen-9-ylphenyl)-10-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]anthracene;9-bromo-10-[4-[10-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]anthracene;9-(4-bromophenyl)-10-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]anthracene;9-(9,9-dimethylfluoren-2-yl)-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene;9-(9,9-dimethylfluoren-2-yl)-10-[4-[10-[4-(10-phenylanthracen-9-yl)phenyl]anthracen-9-yl]phenyl]anthracene;phenylboronic acid
CID 159688362
(5,6,7,8-tetraphenylnaphthalen-2-yl)boronic acid
CID 156787902

Frequently Asked Questions

What is the IUPAC name of 9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid?
The IUPAC name of 9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid (CID 157410687) is 9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid.
What is the SMILES notation for 9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid?
The canonical SMILES for 9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid is Brc1c2ccccc2c(-c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2ccccc12.Brc1c2ccccc2c(Br)c2ccccc12.OB(O)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid?
The InChIKey is BOGFHDYPXUKAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27Br.C25H21BO2.C14H8Br2/c40-38-35-22-12-10-20-33(35)37(34-21-11-13-23-36(34)38)28-24-26-32(27-25-28)39(29-14-4-1-5-15-29,30-16-6-2-7-17-30)31-18-8-3-9-19-31;27-26(28)24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-27H;1-19,27-28H;1-8H.
What are the key properties of 9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid?
9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid has a molecular weight of 1275.83 g/mol, XLogP of 20.07, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-10-(4-tritylphenyl)anthracene;9,10-dibromoanthracene;(4-tritylphenyl)boronic acid is sourced from PubChem (CID 157410687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).