N-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine

C53H49N — CID 159219718

IUPACN-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(N(c3ccc(C4CCCCC4)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc21
InChIInChI=1S/C53H49N/c1-2-11-38(12-3-1)39-21-25-41(26-22-39)54(42-27-23-40(24-28-42)52-32-35-29-36(33-52)31-37(30-35)34-52)50-20-10-19-49-51(50)45-15-6-9-18-48(45)53(49)46-16-7-4-13-43(46)44-14-5-8-17-47(44)53/h4-10,13-28,35-38H,1-3,11-12,29-34H2
InChIKeyFBEXCDWLOPWVTB-UHFFFAOYSA-N
MW699.98 g/mol
LogP14.02
Rot. Bonds5

About N-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine

N-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine (PubChem CID 159219718) has the molecular formula C53H49N and a molecular weight of 699.98 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine
PubChem CID159219718
Molecular FormulaC53H49N
Molecular Weight699.98 g/mol
Exact Mass699.39
IUPAC NameN-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(N(c3ccc(C4CCCCC4)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc21
InChIInChI=1S/C53H49N/c1-2-11-38(12-3-1)39-21-25-41(26-22-39)54(42-27-23-40(24-28-42)52-32-35-29-36(33-52)31-37(30-35)34-52)50-20-10-19-49-51(50)45-15-6-9-18-48(45)53(49)46-16-7-4-13-43(46)44-14-5-8-17-47(44)53/h4-10,13-28,35-38H,1-3,11-12,29-34H2
InChIKeyFBEXCDWLOPWVTB-UHFFFAOYSA-N
XLogP14.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.98
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N,N-bis[4-(1-adamantyl)phenyl]-9,9-dimethylfluoren-4-amine
CID 162222684
N-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-5-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 171439101
N-[4-[4-(1-adamantyl)phenyl]phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 169028412
1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 155421662
N-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-6-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-amine
CID 171439076
N-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline
CID 174254574
N-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcycloheptyl)phenyl]aniline
CID 174254907
N-[4-(1-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-cyclohexylphenyl)-9,9-dimethyl-1-(2-phenylphenyl)fluoren-2-amine
CID 168738841
N-[4-(4-cyclohexylphenyl)phenyl]-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 165384788
N-[4-(1-bicyclo[2.2.1]heptanyl)phenyl]-N,3-bis(4-cyclohexylphenyl)-9,9-dimethylfluoren-2-amine
CID 168738726
7-(1-adamantyl)-N-(4-cyclohexylphenyl)-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine;7-(1-adamantyl)-N-(4-cyclohexylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine;7-(1-adamantyl)-N-(4-cyclohexylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 158527340
N-[4-(1-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-cyclohexylphenyl)-9,9-dimethyl-1,5-diphenylfluoren-2-amine
CID 168739064

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine (CID 159219718) is N-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(N(c3ccc(C4CCCCC4)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc21.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine?
The InChIKey is FBEXCDWLOPWVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49N/c1-2-11-38(12-3-1)39-21-25-41(26-22-39)54(42-27-23-40(24-28-42)52-32-35-29-36(33-52)31-37(30-35)34-52)50-20-10-19-49-51(50)45-15-6-9-18-48(45)53(49)46-16-7-4-13-43(46)44-14-5-8-17-47(44)53/h4-10,13-28,35-38H,1-3,11-12,29-34H2.
What are the key properties of N-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine?
N-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 699.98 g/mol, XLogP of 14.02, 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-cyclohexylphenyl)-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 159219718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).