2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol

C29H29NO — CID 152525649

IUPAC2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol
SMILESNc1cc(-c2cccc3c2Cc2ccccc2-3)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C29H29NO/c30-27-13-21(23-6-3-7-24-22-5-2-1-4-20(22)11-25(23)24)12-26(28(27)31)29-14-17-8-18(15-29)10-19(9-17)16-29/h1-7,12-13,17-19,31H,8-11,14-16,30H2
InChIKeyYILLZWCGDCRPAV-UHFFFAOYSA-N
MW407.56 g/mol
LogP6.68
Rot. Bonds2

About 2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol

2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol (PubChem CID 152525649) has the molecular formula C29H29NO and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol.

Molecular Properties

Compound Name2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol
PubChem CID152525649
Molecular FormulaC29H29NO
Molecular Weight407.56 g/mol
Exact Mass407.22
IUPAC Name2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol
SMILESNc1cc(-c2cccc3c2Cc2ccccc2-3)cc(C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C29H29NO/c30-27-13-21(23-6-3-7-24-22-5-2-1-4-20(22)11-25(23)24)12-26(28(27)31)29-14-17-8-18(15-29)10-19(9-17)16-29/h1-7,12-13,17-19,31H,8-11,14-16,30H2
InChIKeyYILLZWCGDCRPAV-UHFFFAOYSA-N
XLogP6.68
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-9H-fluorene
CID 141137518
2-(1-adamantyl)-6-aminophenol
CID 141137545
3-(9H-fluoren-1-yl)benzene-1,2-diamine
CID 66643080
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
4-(9H-fluoren-1-yl)benzene-1,2,3-triol
CID 139434157
9H-fluoren-4-amine;1-phenyl-9H-fluorene
CID 175396170
4-(9H-fluoren-1-yl)-2,6-dioctadecylphenol
CID 151971202
5-(9H-fluoren-1-yl)benzene-1,3-dicarbonitrile
CID 172779632
1-(3,5-dimethoxyphenyl)-9H-fluorene
CID 152594732
2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol
CID 102159811
1-[2,3,4,5,6-pentakis(9H-fluoren-1-yl)phenyl]-9H-fluorene
CID 141308542
2,11-bis(9H-fluoren-1-yl)triphenylene
CID 59489264

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol?
The IUPAC name of 2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol (CID 152525649) is 2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol.
What is the SMILES notation for 2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol?
The canonical SMILES for 2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol is Nc1cc(-c2cccc3c2Cc2ccccc2-3)cc(C23CC4CC(CC(C4)C2)C3)c1O.
What is the InChIKey of 2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol?
The InChIKey is YILLZWCGDCRPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO/c30-27-13-21(23-6-3-7-24-22-5-2-1-4-20(22)11-25(23)24)12-26(28(27)31)29-14-17-8-18(15-29)10-19(9-17)16-29/h1-7,12-13,17-19,31H,8-11,14-16,30H2.
What are the key properties of 2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol?
2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol has a molecular weight of 407.56 g/mol, XLogP of 6.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-amino-4-(9H-fluoren-1-yl)phenol is sourced from PubChem (CID 152525649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).