7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine

C25H18ClNOS — CID 167130245

IUPAC7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine
SMILESNc1cc2c(cc1SCc1ccc(-c3ccccc3)cc1)oc1cc(Cl)ccc12
InChIInChI=1S/C25H18ClNOS/c26-19-10-11-20-21-13-22(27)25(14-24(21)28-23(20)12-19)29-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-14H,15,27H2
InChIKeyZWTRKGOQCMHTKJ-UHFFFAOYSA-N
MW415.95 g/mol
LogP7.78
Rot. Bonds4

About 7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine

7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine (PubChem CID 167130245) has the molecular formula C25H18ClNOS and a molecular weight of 415.95 g/mol. Its IUPAC name is 7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine.

Molecular Properties

Compound Name7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine
PubChem CID167130245
Molecular FormulaC25H18ClNOS
Molecular Weight415.95 g/mol
Exact Mass415.08
IUPAC Name7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine
SMILESNc1cc2c(cc1SCc1ccc(-c3ccccc3)cc1)oc1cc(Cl)ccc12
InChIInChI=1S/C25H18ClNOS/c26-19-10-11-20-21-13-22(27)25(14-24(21)28-23(20)12-19)29-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-14H,15,27H2
InChIKeyZWTRKGOQCMHTKJ-UHFFFAOYSA-N
XLogP7.78
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine?
The IUPAC name of 7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine (CID 167130245) is 7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine.
What is the SMILES notation for 7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine?
The canonical SMILES for 7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine is Nc1cc2c(cc1SCc1ccc(-c3ccccc3)cc1)oc1cc(Cl)ccc12.
What is the InChIKey of 7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine?
The InChIKey is ZWTRKGOQCMHTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNOS/c26-19-10-11-20-21-13-22(27)25(14-24(21)28-23(20)12-19)29-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-14H,15,27H2.
What are the key properties of 7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine?
7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine has a molecular weight of 415.95 g/mol, XLogP of 7.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-2-amine is sourced from PubChem (CID 167130245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).