N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine

C54H53N — CID 168738626

About N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine

N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine (PubChem CID 168738626) has the molecular formula C54H53N and a molecular weight of 716.03 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine
• PubChem CID: 168738626
• Molecular Formula: C54H53N
• Molecular Weight: 716.03 g/mol
• Exact Mass: 715.42
• IUPAC Name: N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3ccc4ccccc4c3)c(N(c3ccc(C4CC5CCC4C5)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc21
• InChI: InChI=1S/C54H53N/c1-53(2)50-10-6-5-9-46(50)49-29-48(42-14-13-38-7-3-4-8-40(38)28-42)52(30-51(49)53)55(44-19-15-39(16-20-44)47-27-34-11-12-41(47)26-34)45-21-17-43(18-22-45)54-31-35-23-36(32-54)25-37(24-35)33-54/h3-10,13-22,28-30,34-37,41,47H,11-12,23-27,31-33H2,1-2H3
• InChIKey: KRYCEXLXDMDDSG-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.03
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine?

The IUPAC name of N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine (CID 168738626) is N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine.

What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine?

The canonical SMILES for N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine is CC1(C)c2ccccc2-c2cc(-c3ccc4ccccc4c3)c(N(c3ccc(C4CC5CCC4C5)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc21.

What is the InChIKey of N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine?

The InChIKey is KRYCEXLXDMDDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53N/c1-53(2)50-10-6-5-9-46(50)49-29-48(42-14-13-38-7-3-4-8-40(38)28-42)52(30-51(49)53)55(44-19-15-39(16-20-44)47-27-34-11-12-41(47)26-34)45-21-17-43(18-22-45)54-31-35-23-36(32-54)25-37(24-35)33-54/h3-10,13-22,28-30,34-37,41,47H,11-12,23-27,31-33H2,1-2H3.

What are the key properties of N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine?

N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine has a molecular weight of 716.03 g/mol, XLogP of 14.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine is sourced from PubChem (CID 168738626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).