N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine

C69H61N — CID 163885225

About N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine

N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine (PubChem CID 163885225) has the molecular formula C69H61N and a molecular weight of 904.25 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine
• PubChem CID: 163885225
• Molecular Formula: C69H61N
• Molecular Weight: 904.25 g/mol
• Exact Mass: 903.48
• IUPAC Name: N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine
• SMILES: CC(C)(C)c1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)-c5ccccc5C65C6CC7CC(C6)CC5C7)ccc3-4)cc2)cc1
• InChI: InChI=1S/C69H61N/c1-67(2,3)51-25-17-45(18-26-51)46-19-27-54(28-20-46)70(55-29-21-48(22-30-55)58-15-10-12-47-11-6-7-13-57(47)58)56-31-33-61-60-32-23-50(41-65(60)68(4,5)66(61)42-56)49-24-34-64-62(40-49)59-14-8-9-16-63(59)69(64)52-36-43-35-44(38-52)39-53(69)37-43/h6-34,40-44,52-53H,35-39H2,1-5H3
• InChIKey: HKTISUKFBHQXCI-UHFFFAOYSA-N
• XLogP: 18.64
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.25
LogP ≤ 5	18.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine?

The IUPAC name of N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine (CID 163885225) is N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine.

What is the SMILES notation for N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine?

The canonical SMILES for N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine is CC(C)(C)c1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)-c5ccccc5C65C6CC7CC(C6)CC5C7)ccc3-4)cc2)cc1.

What is the InChIKey of N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine?

The InChIKey is HKTISUKFBHQXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H61N/c1-67(2,3)51-25-17-45(18-26-51)46-19-27-54(28-20-46)70(55-29-21-48(22-30-55)58-15-10-12-47-11-6-7-13-57(47)58)56-31-33-61-60-32-23-50(41-65(60)68(4,5)66(61)42-56)49-24-34-64-62(40-49)59-14-8-9-16-63(59)69(64)52-36-43-35-44(38-52)39-53(69)37-43/h6-34,40-44,52-53H,35-39H2,1-5H3.

What are the key properties of N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine?

N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine has a molecular weight of 904.25 g/mol, XLogP of 18.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine is sourced from PubChem (CID 163885225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).