9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine

C60H56N2S2 — CID 59372318

About 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine

9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine (PubChem CID 59372318) has the molecular formula C60H56N2S2 and a molecular weight of 869.26 g/mol. Its IUPAC name is 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine.

Molecular Properties

• Compound Name: 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine
• PubChem CID: 59372318
• Molecular Formula: C60H56N2S2
• Molecular Weight: 869.26 g/mol
• Exact Mass: 868.39
• IUPAC Name: 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine
• SMILES: Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccc(Sc4ccccc4)cc3c(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)c3ccc(Sc4ccccc4)cc23)cc1
• InChI: InChI=1S/C60H56N2S2/c1-41-19-27-45(28-20-41)61(47-31-23-43(24-32-47)59(3,4)5)57-53-37-35-52(64-50-17-13-10-14-18-50)40-56(53)58(54-38-36-51(39-55(54)57)63-49-15-11-9-12-16-49)62(46-29-21-42(2)22-30-46)48-33-25-44(26-34-48)60(6,7)8/h9-40H,1-8H3
• InChIKey: ORCRAQOJTHBYJD-UHFFFAOYSA-N
• XLogP: 18.45
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.26
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine?

The IUPAC name of 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine (CID 59372318) is 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine.

What is the SMILES notation for 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine?

The canonical SMILES for 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine is Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3ccc(Sc4ccccc4)cc3c(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)c3ccc(Sc4ccccc4)cc23)cc1.

What is the InChIKey of 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine?

The InChIKey is ORCRAQOJTHBYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56N2S2/c1-41-19-27-45(28-20-41)61(47-31-23-43(24-32-47)59(3,4)5)57-53-37-35-52(64-50-17-13-10-14-18-50)40-56(53)58(54-38-36-51(39-55(54)57)63-49-15-11-9-12-16-49)62(46-29-21-42(2)22-30-46)48-33-25-44(26-34-48)60(6,7)8/h9-40H,1-8H3.

What are the key properties of 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine?

9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine has a molecular weight of 869.26 g/mol, XLogP of 18.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-bis(4-methylphenyl)-2,6-bis(phenylsulfanyl)anthracene-9,10-diamine is sourced from PubChem (CID 59372318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).