1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene

C31H21BrS2 — CID 153290311

IUPAC1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene
SMILESBrc1ccc(C(c2ccccc2)c2ccc(-c3cccc4c3Sc3ccccc3S4)cc2)cc1
InChIInChI=1S/C31H21BrS2/c32-25-19-17-24(18-20-25)30(22-7-2-1-3-8-22)23-15-13-21(14-16-23)26-9-6-12-29-31(26)34-28-11-5-4-10-27(28)33-29/h1-20,30H
InChIKeyRIUFLEOZABKWAN-UHFFFAOYSA-N
MW537.55 g/mol
LogP9.91
Rot. Bonds4

About 1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene

1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene (PubChem CID 153290311) has the molecular formula C31H21BrS2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene.

Molecular Properties

Compound Name1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene
PubChem CID153290311
Molecular FormulaC31H21BrS2
Molecular Weight537.55 g/mol
Exact Mass536.03
IUPAC Name1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene
SMILESBrc1ccc(C(c2ccccc2)c2ccc(-c3cccc4c3Sc3ccccc3S4)cc2)cc1
InChIInChI=1S/C31H21BrS2/c32-25-19-17-24(18-20-25)30(22-7-2-1-3-8-22)23-15-13-21(14-16-23)26-9-6-12-29-31(26)34-28-11-5-4-10-27(28)33-29/h1-20,30H
InChIKeyRIUFLEOZABKWAN-UHFFFAOYSA-N
XLogP9.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[(4-bromophenyl)-phenylmethyl]benzene
CID 5083697
10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine
CID 123217941
2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole
CID 89375693
1-[chloro(thianthren-1-yl)methyl]thianthrene
CID 102124612
1,4-bis(4-benzhydrylphenyl)benzene;ethane
CID 159665111
4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline
CID 118133987
1-bromo-4-(2-chlorophenyl)benzene
CID 12939408
N-(4-bromophenyl)-4-(10H-phenothiazin-1-yl)-N-phenylaniline
CID 145234858
9,9-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)fluoren-2-amine
CID 118134212
10-(3-bromophenyl)-10-(2-phenylphenyl)benzo[b][1,4]benzothiasiline
CID 177291230
2-(4-bromophenyl)-4-[(4-chlorophenyl)-phenylmethyl]-5-phenyl-1,3-thiazole
CID 46944926
(S)-(4-bromophenyl)-phenylmethanol
CID 778571

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene?
The IUPAC name of 1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene (CID 153290311) is 1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene.
What is the SMILES notation for 1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene?
The canonical SMILES for 1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene is Brc1ccc(C(c2ccccc2)c2ccc(-c3cccc4c3Sc3ccccc3S4)cc2)cc1.
What is the InChIKey of 1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene?
The InChIKey is RIUFLEOZABKWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrS2/c32-25-19-17-24(18-20-25)30(22-7-2-1-3-8-22)23-15-13-21(14-16-23)26-9-6-12-29-31(26)34-28-11-5-4-10-27(28)33-29/h1-20,30H.
What are the key properties of 1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene?
1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene has a molecular weight of 537.55 g/mol, XLogP of 9.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene is sourced from PubChem (CID 153290311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).