7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine

C₃₀H₂₀ClNS₂ — CID 154971589

About 7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine

7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine (PubChem CID 154971589) has the molecular formula C₃₀H₂₀ClNS₂ and a molecular weight of 494.08 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine
• PubChem CID: 154971589
• Molecular Formula: C₃₀H₂₀ClNS₂
• Molecular Weight: 494.08 g/mol
• Exact Mass: 493.07
• IUPAC Name: 7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine
• SMILES: Clc1ccc(-c2ccc3c(c2)Sc2ccc(N(c4ccccc4)c4ccccc4)cc2S3)cc1
• InChI: InChI=1S/C30H20ClNS2/c31-23-14-11-21(12-15-23)22-13-17-27-29(19-22)33-28-18-16-26(20-30(28)34-27)32(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-20H
• InChIKey: QEIOAYJAGZQSPP-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.08
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine?

The IUPAC name of 7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine (CID 154971589) is 7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine.

What is the SMILES notation for 7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine?

The canonical SMILES for 7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine is Clc1ccc(-c2ccc3c(c2)Sc2ccc(N(c4ccccc4)c4ccccc4)cc2S3)cc1.

What is the InChIKey of 7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine?

The InChIKey is QEIOAYJAGZQSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClNS2/c31-23-14-11-21(12-15-23)22-13-17-27-29(19-22)33-28-18-16-26(20-30(28)34-27)32(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-20H.

What are the key properties of 7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine?

7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine has a molecular weight of 494.08 g/mol, XLogP of 10.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine is sourced from PubChem (CID 154971589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154971589 — identifiers, structure, computed properties (public domain)

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