10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole

C28H17BrS — CID 118616636

IUPAC10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole
SMILESBrc1ccc(-c2ccc(-c3cccc4c3sc3c5ccccc5ccc43)cc2)cc1
InChIInChI=1S/C28H17BrS/c29-22-15-12-19(13-16-22)18-8-10-21(11-9-18)24-6-3-7-25-26-17-14-20-4-1-2-5-23(20)28(26)30-27(24)25/h1-17H
InChIKeyJIYFLLHYLRQNBK-UHFFFAOYSA-N
MW465.42 g/mol
LogP9.30
Rot. Bonds2

About 10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole

10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole (PubChem CID 118616636) has the molecular formula C28H17BrS and a molecular weight of 465.42 g/mol. Its IUPAC name is 10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole
PubChem CID118616636
Molecular FormulaC28H17BrS
Molecular Weight465.42 g/mol
Exact Mass464.02
IUPAC Name10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole
SMILESBrc1ccc(-c2ccc(-c3cccc4c3sc3c5ccccc5ccc43)cc2)cc1
InChIInChI=1S/C28H17BrS/c29-22-15-12-19(13-16-22)18-8-10-21(11-9-18)24-6-3-7-25-26-17-14-20-4-1-2-5-23(20)28(26)30-27(24)25/h1-17H
InChIKeyJIYFLLHYLRQNBK-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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Frequently Asked Questions

What is the IUPAC name of 10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole?
The IUPAC name of 10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole (CID 118616636) is 10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole?
The canonical SMILES for 10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole is Brc1ccc(-c2ccc(-c3cccc4c3sc3c5ccccc5ccc43)cc2)cc1.
What is the InChIKey of 10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole?
The InChIKey is JIYFLLHYLRQNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrS/c29-22-15-12-19(13-16-22)18-8-10-21(11-9-18)24-6-3-7-25-26-17-14-20-4-1-2-5-23(20)28(26)30-27(24)25/h1-17H.
What are the key properties of 10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole?
10-[4-(4-bromophenyl)phenyl]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-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 118616636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).