7-[(E)-2-[7-(N-(4-tert-butylphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine

C61H56N2 — CID 89068171

About 7-[(E)-2-[7-(N-(4-tert-butylphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine

7-[(E)-2-[7-(N-(4-tert-butylphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine (PubChem CID 89068171) has the molecular formula C61H56N2 and a molecular weight of 817.13 g/mol. Its IUPAC name is 7-[(E)-2-[7-(N-(4-tert-butylphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine.

Molecular Properties

• Compound Name: 7-[(E)-2-[7-(N-(4-tert-butylphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
• PubChem CID: 89068171
• Molecular Formula: C61H56N2
• Molecular Weight: 817.13 g/mol
• Exact Mass: 816.44
• IUPAC Name: 7-[(E)-2-[7-(N-(4-tert-butylphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
• SMILES: Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C(C)(C)c2cc(/C=C/c4ccc5c(c4)C(C)(C)c4cc(N(c6ccccc6)c6ccccc6)ccc4-5)ccc2-3)cc1
• InChI: InChI=1S/C61H56N2/c1-41-19-27-47(28-20-41)63(48-29-25-44(26-30-48)59(2,3)4)50-32-36-54-52-34-24-43(38-56(52)61(7,8)58(54)40-50)22-21-42-23-33-51-53-35-31-49(39-57(53)60(5,6)55(51)37-42)62(45-15-11-9-12-16-45)46-17-13-10-14-18-46/h9-40H,1-8H3/b22-21+
• InChIKey: VJAUDBWJUFPDKH-QURGRASLSA-N
• XLogP: 17.02
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.13
LogP ≤ 5	17.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-[7-(N-(4-tert-butylphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine?

The IUPAC name of 7-[(E)-2-[7-(N-(4-tert-butylphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine (CID 89068171) is 7-[(E)-2-[7-(N-(4-tert-butylphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine.

What is the SMILES notation for 7-[(E)-2-[7-(N-(4-tert-butylphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine?

The canonical SMILES for 7-[(E)-2-[7-(N-(4-tert-butylphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine is Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C(C)(C)c2cc(/C=C/c4ccc5c(c4)C(C)(C)c4cc(N(c6ccccc6)c6ccccc6)ccc4-5)ccc2-3)cc1.

What is the InChIKey of 7-[(E)-2-[7-(N-(4-tert-butylphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine?

The InChIKey is VJAUDBWJUFPDKH-QURGRASLSA-N. The full InChI is InChI=1S/C61H56N2/c1-41-19-27-47(28-20-41)63(48-29-25-44(26-30-48)59(2,3)4)50-32-36-54-52-34-24-43(38-56(52)61(7,8)58(54)40-50)22-21-42-23-33-51-53-35-31-49(39-57(53)60(5,6)55(51)37-42)62(45-15-11-9-12-16-45)46-17-13-10-14-18-46/h9-40H,1-8H3/b22-21+.

What are the key properties of 7-[(E)-2-[7-(N-(4-tert-butylphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine?

7-[(E)-2-[7-(N-(4-tert-butylphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine has a molecular weight of 817.13 g/mol, XLogP of 17.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(E)-2-[7-(N-(4-tert-butylphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine is sourced from PubChem (CID 89068171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).