2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol

C45H47NO — CID 144691029

IUPAC2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol
SMILESCC1CC2CC(C)CC(c3cc(-c4ccccc4)cc(/C=N/c4ccccc4-c4cccc(C(C)(C)c5ccccc5)c4)c3O)(C1)C2
InChIInChI=1S/C45H47NO/c1-31-22-33-23-32(2)28-45(27-31,29-33)41-26-36(34-14-7-5-8-15-34)24-37(43(41)47)30-46-42-21-12-11-20-40(42)35-16-13-19-39(25-35)44(3,4)38-17-9-6-10-18-38/h5-21,24-26,30-33,47H,22-23,27-29H2,1-4H3/b46-30+
InChIKeyRRKLIXCNVYCFFO-MCQKKTSZSA-N
MW617.88 g/mol
LogP11.91
Rot. Bonds7

About 2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol

2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol (PubChem CID 144691029) has the molecular formula C45H47NO and a molecular weight of 617.88 g/mol. Its IUPAC name is 2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol
PubChem CID144691029
Molecular FormulaC45H47NO
Molecular Weight617.88 g/mol
Exact Mass617.37
IUPAC Name2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol
SMILESCC1CC2CC(C)CC(c3cc(-c4ccccc4)cc(/C=N/c4ccccc4-c4cccc(C(C)(C)c5ccccc5)c4)c3O)(C1)C2
InChIInChI=1S/C45H47NO/c1-31-22-33-23-32(2)28-45(27-31,29-33)41-26-36(34-14-7-5-8-15-34)24-37(43(41)47)30-46-42-21-12-11-20-40(42)35-16-13-19-39(25-35)44(3,4)38-17-9-6-10-18-38/h5-21,24-26,30-33,47H,22-23,27-29H2,1-4H3/b46-30+
InChIKeyRRKLIXCNVYCFFO-MCQKKTSZSA-N
XLogP11.91
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.88
LogP ≤ 511.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol
CID 153236949
2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium
CID 139252637
1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane
CID 168808398
2-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol
CID 135466375
2-(1-adamantyl)-4-methyl-6-[(phenylhydrazinylidene)methyl]phenol
CID 169383181
2-[[2-[[3,5-bis(2-phenylpropan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol;methanol
CID 171500786
1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane
CID 168808380
2-[[3-[(2-hydroxy-3,5-diphenylphenyl)methylideneamino]naphthalen-2-yl]iminomethyl]-4,6-diphenylphenol
CID 137098432
2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol
CID 102159811
2,4-bis(2-phenylpropan-2-yl)-6-[(2-propan-2-ylphenyl)iminomethyl]phenol
CID 136694058
2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol
CID 157374442
2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 137234439

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol?
The IUPAC name of 2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol (CID 144691029) is 2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol.
What is the SMILES notation for 2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol?
The canonical SMILES for 2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol is CC1CC2CC(C)CC(c3cc(-c4ccccc4)cc(/C=N/c4ccccc4-c4cccc(C(C)(C)c5ccccc5)c4)c3O)(C1)C2.
What is the InChIKey of 2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol?
The InChIKey is RRKLIXCNVYCFFO-MCQKKTSZSA-N. The full InChI is InChI=1S/C45H47NO/c1-31-22-33-23-32(2)28-45(27-31,29-33)41-26-36(34-14-7-5-8-15-34)24-37(43(41)47)30-46-42-21-12-11-20-40(42)35-16-13-19-39(25-35)44(3,4)38-17-9-6-10-18-38/h5-21,24-26,30-33,47H,22-23,27-29H2,1-4H3/b46-30+.
What are the key properties of 2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol?
2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol has a molecular weight of 617.88 g/mol, XLogP of 11.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol is sourced from PubChem (CID 144691029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).