10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole

C28H17BrS — CID 118616658

IUPAC10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole
SMILESBrc1cc(-c2ccccc2)cc(-c2cccc3c2sc2c4ccccc4ccc32)c1
InChIInChI=1S/C28H17BrS/c29-22-16-20(18-7-2-1-3-8-18)15-21(17-22)24-11-6-12-25-26-14-13-19-9-4-5-10-23(19)27(26)30-28(24)25/h1-17H
InChIKeyPDRNBBHGSGVHKD-UHFFFAOYSA-N
MW465.42 g/mol
LogP9.30
Rot. Bonds2

About 10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole

10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole (PubChem CID 118616658) has the molecular formula C28H17BrS and a molecular weight of 465.42 g/mol. Its IUPAC name is 10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole
PubChem CID118616658
Molecular FormulaC28H17BrS
Molecular Weight465.42 g/mol
Exact Mass464.02
IUPAC Name10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole
SMILESBrc1cc(-c2ccccc2)cc(-c2cccc3c2sc2c4ccccc4ccc32)c1
InChIInChI=1S/C28H17BrS/c29-22-16-20(18-7-2-1-3-8-18)15-21(17-22)24-11-6-12-25-26-14-13-19-9-4-5-10-23(19)27(26)30-28(24)25/h1-17H
InChIKeyPDRNBBHGSGVHKD-UHFFFAOYSA-N
XLogP9.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118616636
4-(3-bromo-5-phenylphenyl)dibenzothiophene
CID 142380549
1-(3-bromo-5-phenylphenyl)naphthalene
CID 67301635
10-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122425736
10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426637
10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzofuran
CID 118616537
2,4-diphenyl-6-[3-phenyl-5-[6-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650920
4-[3-phenyl-5-(7-phenylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 170411136
3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline
CID 130466870
1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene
CID 86253771
N-(4-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-(3-phenylphenyl)aniline
CID 118616110
6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole
CID 139312538

Frequently Asked Questions

What is the IUPAC name of 10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole?
The IUPAC name of 10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole (CID 118616658) is 10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole?
The canonical SMILES for 10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole is Brc1cc(-c2ccccc2)cc(-c2cccc3c2sc2c4ccccc4ccc32)c1.
What is the InChIKey of 10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole?
The InChIKey is PDRNBBHGSGVHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrS/c29-22-16-20(18-7-2-1-3-8-18)15-21(17-22)24-11-6-12-25-26-14-13-19-9-4-5-10-23(19)27(26)30-28(24)25/h1-17H.
What are the key properties of 10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole?
10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole has a molecular weight of 465.42 g/mol, XLogP of 9.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 118616658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).