N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine

C55H57N — CID 170543114

About N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine

N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine (PubChem CID 170543114) has the molecular formula C55H57N and a molecular weight of 732.07 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine
• PubChem CID: 170543114
• Molecular Formula: C55H57N
• Molecular Weight: 732.07 g/mol
• Exact Mass: 731.45
• IUPAC Name: N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine
• SMILES: CC1(C)c2cc(N(c3ccc(C4CC5CCC4C5)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)ccc2-c2cc3c(cc21)-c1ccccc1C31CCCC1
• InChI: InChI=1S/C55H57N/c1-53(2)50-28-43(19-20-45(50)47-30-52-48(29-51(47)53)44-7-3-4-8-49(44)55(52)21-5-6-22-55)56(41-15-11-38(12-16-41)46-27-34-9-10-39(46)26-34)42-17-13-40(14-18-42)54-31-35-23-36(32-54)25-37(24-35)33-54/h3-4,7-8,11-20,28-30,34-37,39,46H,5-6,9-10,21-27,31-33H2,1-2H3
• InChIKey: FGEQTMWAHIYQQD-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.07
LogP ≤ 5	14.67
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]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine?

The IUPAC name of N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine (CID 170543114) is N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine.

What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine?

The canonical SMILES for N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine is CC1(C)c2cc(N(c3ccc(C4CC5CCC4C5)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)ccc2-c2cc3c(cc21)-c1ccccc1C31CCCC1.

What is the InChIKey of N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine?

The InChIKey is FGEQTMWAHIYQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57N/c1-53(2)50-28-43(19-20-45(50)47-30-52-48(29-51(47)53)44-7-3-4-8-49(44)55(52)21-5-6-22-55)56(41-15-11-38(12-16-41)46-27-34-9-10-39(46)26-34)42-17-13-40(14-18-42)54-31-35-23-36(32-54)25-37(24-35)33-54/h3-4,7-8,11-20,28-30,34-37,39,46H,5-6,9-10,21-27,31-33H2,1-2H3.

What are the key properties of N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine?

N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine has a molecular weight of 732.07 g/mol, XLogP of 14.67, 5 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]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine is sourced from PubChem (CID 170543114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).