3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one

C36H41NO2 — CID 167065613

IUPAC3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one
SMILES[H]/N=C(\CC1CCCCC1)C(=O)c1ccc2c(c1)C(CCC)(CCC)c1cc(C(=O)c3ccccc3C)ccc1-2
InChIInChI=1S/C36H41NO2/c1-4-19-36(20-5-2)31-22-26(34(38)28-14-10-9-11-24(28)3)15-17-29(31)30-18-16-27(23-32(30)36)35(39)33(37)21-25-12-7-6-8-13-25/h9-11,14-18,22-23,25,37H,4-8,12-13,19-21H2,1-3H3/b37-33+
InChIKeyFMDSTUTWDGYVGJ-LAWMERGMSA-N
MW519.73 g/mol
LogP9.27
Rot. Bonds10

About 3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one

3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one (PubChem CID 167065613) has the molecular formula C36H41NO2 and a molecular weight of 519.73 g/mol. Its IUPAC name is 3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one
PubChem CID167065613
Molecular FormulaC36H41NO2
Molecular Weight519.73 g/mol
Exact Mass519.31
IUPAC Name3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one
SMILES[H]/N=C(\CC1CCCCC1)C(=O)c1ccc2c(c1)C(CCC)(CCC)c1cc(C(=O)c3ccccc3C)ccc1-2
InChIInChI=1S/C36H41NO2/c1-4-19-36(20-5-2)31-22-26(34(38)28-14-10-9-11-24(28)3)15-17-29(31)30-18-16-27(23-32(30)36)35(39)33(37)21-25-12-7-6-8-13-25/h9-11,14-18,22-23,25,37H,4-8,12-13,19-21H2,1-3H3/b37-33+
InChIKeyFMDSTUTWDGYVGJ-LAWMERGMSA-N
XLogP9.27
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Acetone, DAIH derivative
CID 6507968
(3Z)-3-(Cyclohexylidenehydrazinylidene)-2-(diphenylacetyl)-2,3-dihydro-1H-inden-1-one
CID 71312376
Cyclohexanone, DAIH derivative
CID 117064317
9,9-Dihexyl-2,7-bis(4-fluorobenzoyl)fluorene
CID 102431265
[(Z)-[1-(2,5-dimethylphenyl)-2-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-2-oxoethylidene]amino] acetate
CID 118349109
[7-[(E)-C-(2-aminopropyl)-N-hydroxycarbonimidoyl]-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone
CID 118349155
2-(2,5-dimethylphenyl)-1-[7-(4-fluorobenzoyl)-9-hexyl-9H-fluoren-2-yl]-2-methyliminoethanone
CID 118371839
(Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one
CID 118371868
[(E)-[1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-3-cyclohexyl-1-oxopropan-2-ylidene]amino] acetate
CID 122597231
2-[(4-Ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
CID 123486508
(2E)-1-[9,9-bis(3,3,3-trifluoropropyl)fluoren-2-yl]-2-hydroxyimino-2-(2-methylphenyl)ethanone
CID 129116473
[(E)-[3-cyclohexyl-1-oxo-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]propan-2-ylidene]amino] acetate
CID 129193005

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one (CID 167065613) is 3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one is [H]/N=C(\CC1CCCCC1)C(=O)c1ccc2c(c1)C(CCC)(CCC)c1cc(C(=O)c3ccccc3C)ccc1-2.
What is the InChIKey of 3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one?
The InChIKey is FMDSTUTWDGYVGJ-LAWMERGMSA-N. The full InChI is InChI=1S/C36H41NO2/c1-4-19-36(20-5-2)31-22-26(34(38)28-14-10-9-11-24(28)3)15-17-29(31)30-18-16-27(23-32(30)36)35(39)33(37)21-25-12-7-6-8-13-25/h9-11,14-18,22-23,25,37H,4-8,12-13,19-21H2,1-3H3/b37-33+.
What are the key properties of 3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one?
3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one has a molecular weight of 519.73 g/mol, XLogP of 9.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-imino-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propan-1-one is sourced from PubChem (CID 167065613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).