10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine

C42H35NS — CID 163820276

About 10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine

10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine (PubChem CID 163820276) has the molecular formula C42H35NS and a molecular weight of 585.82 g/mol. Its IUPAC name is 10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine.

Molecular Properties

• Compound Name: 10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine
• PubChem CID: 163820276
• Molecular Formula: C42H35NS
• Molecular Weight: 585.82 g/mol
• Exact Mass: 585.25
• IUPAC Name: 10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine
• SMILES: Cc1cccc(N(C2=CC=CC(C)C2)c2c3ccccc3c(-c3cc(C)c4sc5c(C)cccc5c4c3)c3ccccc23)c1
• InChI: InChI=1S/C42H35NS/c1-26-12-9-15-31(22-26)43(32-16-10-13-27(2)23-32)40-35-19-7-5-17-33(35)39(34-18-6-8-20-36(34)40)30-24-29(4)42-38(25-30)37-21-11-14-28(3)41(37)44-42/h5-22,24-25,27H,23H2,1-4H3
• InChIKey: NUUHSPYDNRRGEU-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.82
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine?

The IUPAC name of 10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine (CID 163820276) is 10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine.

What is the SMILES notation for 10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine?

The canonical SMILES for 10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine is Cc1cccc(N(C2=CC=CC(C)C2)c2c3ccccc3c(-c3cc(C)c4sc5c(C)cccc5c4c3)c3ccccc23)c1.

What is the InChIKey of 10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine?

The InChIKey is NUUHSPYDNRRGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35NS/c1-26-12-9-15-31(22-26)43(32-16-10-13-27(2)23-32)40-35-19-7-5-17-33(35)39(34-18-6-8-20-36(34)40)30-24-29(4)42-38(25-30)37-21-11-14-28(3)41(37)44-42/h5-22,24-25,27H,23H2,1-4H3.

What are the key properties of 10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine?

10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine has a molecular weight of 585.82 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine is sourced from PubChem (CID 163820276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).