2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine

C78H54N2 — CID 89152588

About 2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine

2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine (PubChem CID 89152588) has the molecular formula C78H54N2 and a molecular weight of 1019.30 g/mol. Its IUPAC name is 2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine.

Molecular Properties

• Compound Name: 2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine
• PubChem CID: 89152588
• Molecular Formula: C78H54N2
• Molecular Weight: 1019.30 g/mol
• Exact Mass: 1018.43
• IUPAC Name: 2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine
• SMILES: C1=C(c2ccccc2)CCC(c2c3cc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)ccc3c(-c3ccc(-c4ccccc4)cc3)c3cc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)ccc23)=C1
• InChI: InChI=1S/C78H54N2/c1-3-15-53(16-4-1)59-27-31-61(32-28-59)77-73-45-43-72(80(69-41-37-57-21-9-13-25-65(57)49-69)70-42-38-58-22-10-14-26-66(58)50-70)52-76(73)78(62-33-29-60(30-34-62)54-17-5-2-6-18-54)74-46-44-71(51-75(74)77)79(67-39-35-55-19-7-11-23-63(55)47-67)68-40-36-56-20-8-12-24-64(56)48-68/h1-29,31-33,35-52H,30,34H2
• InChIKey: SGONFIQTGTVBDK-UHFFFAOYSA-N
• XLogP: 22.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.30
LogP ≤ 5	22.14
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 2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine?

The IUPAC name of 2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine (CID 89152588) is 2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine.

What is the SMILES notation for 2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine?

The canonical SMILES for 2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine is C1=C(c2ccccc2)CCC(c2c3cc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)ccc3c(-c3ccc(-c4ccccc4)cc3)c3cc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)ccc23)=C1.

What is the InChIKey of 2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine?

The InChIKey is SGONFIQTGTVBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H54N2/c1-3-15-53(16-4-1)59-27-31-61(32-28-59)77-73-45-43-72(80(69-41-37-57-21-9-13-25-65(57)49-69)70-42-38-58-22-10-14-26-66(58)50-70)52-76(73)78(62-33-29-60(30-34-62)54-17-5-2-6-18-54)74-46-44-71(51-75(74)77)79(67-39-35-55-19-7-11-23-63(55)47-67)68-40-36-56-20-8-12-24-64(56)48-68/h1-29,31-33,35-52H,30,34H2.

What are the key properties of 2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine?

2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine has a molecular weight of 1019.30 g/mol, XLogP of 22.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,2-N,6-N,6-N-tetranaphthalen-2-yl-9-(4-phenylcyclohexa-1,3-dien-1-yl)-10-(4-phenylphenyl)anthracene-2,6-diamine is sourced from PubChem (CID 89152588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).