10-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-N-(4-methylphenyl)-N-naphthalen-1-ylanthracen-9-amine

C62H46N2 — CID 59221647

About 10-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-N-(4-methylphenyl)-N-naphthalen-1-ylanthracen-9-amine

10-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-N-(4-methylphenyl)-N-naphthalen-1-ylanthracen-9-amine (PubChem CID 59221647) has the molecular formula C62H46N2 and a molecular weight of 819.06 g/mol. Its IUPAC name is 10-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-N-(4-methylphenyl)-N-naphthalen-1-ylanthracen-9-amine.

Molecular Properties

• Compound Name: 10-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-N-(4-methylphenyl)-N-naphthalen-1-ylanthracen-9-amine
• PubChem CID: 59221647
• Molecular Formula: C62H46N2
• Molecular Weight: 819.06 g/mol
• Exact Mass: 818.37
• IUPAC Name: 10-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-N-(4-methylphenyl)-N-naphthalen-1-ylanthracen-9-amine
• SMILES: Cc1ccc(N(c2cccc3ccccc23)c2c3ccccc3c(-c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cccc5ccccc45)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C62H46N2/c1-41-30-34-46(35-31-41)64(59-29-15-19-43-17-5-7-21-49(43)59)61-54-25-10-8-23-52(54)60(53-24-9-11-26-55(53)61)44-32-36-45(37-33-44)63(58-28-14-18-42-16-4-6-20-48(42)58)47-38-39-51-50-22-12-13-27-56(50)62(2,3)57(51)40-47/h4-40H,1-3H3
• InChIKey: ICXFQJCMGPRQDJ-UHFFFAOYSA-N
• XLogP: 17.52
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.06
LogP ≤ 5	17.52
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-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-N-(4-methylphenyl)-N-naphthalen-1-ylanthracen-9-amine?

The IUPAC name of 10-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-N-(4-methylphenyl)-N-naphthalen-1-ylanthracen-9-amine (CID 59221647) is 10-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-N-(4-methylphenyl)-N-naphthalen-1-ylanthracen-9-amine.

What is the SMILES notation for 10-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-N-(4-methylphenyl)-N-naphthalen-1-ylanthracen-9-amine?

The canonical SMILES for 10-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-N-(4-methylphenyl)-N-naphthalen-1-ylanthracen-9-amine is Cc1ccc(N(c2cccc3ccccc23)c2c3ccccc3c(-c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cccc5ccccc45)cc3)c3ccccc23)cc1.

What is the InChIKey of 10-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-N-(4-methylphenyl)-N-naphthalen-1-ylanthracen-9-amine?

The InChIKey is ICXFQJCMGPRQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46N2/c1-41-30-34-46(35-31-41)64(59-29-15-19-43-17-5-7-21-49(43)59)61-54-25-10-8-23-52(54)60(53-24-9-11-26-55(53)61)44-32-36-45(37-33-44)63(58-28-14-18-42-16-4-6-20-48(42)58)47-38-39-51-50-22-12-13-27-56(50)62(2,3)57(51)40-47/h4-40H,1-3H3.

What are the key properties of 10-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-N-(4-methylphenyl)-N-naphthalen-1-ylanthracen-9-amine?

10-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-N-(4-methylphenyl)-N-naphthalen-1-ylanthracen-9-amine has a molecular weight of 819.06 g/mol, XLogP of 17.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]-N-(4-methylphenyl)-N-naphthalen-1-ylanthracen-9-amine is sourced from PubChem (CID 59221647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).