2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one

C35H40N2O2 — CID 91569332

IUPAC2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one
SMILESCC(CO)C1C(=O)c2ccc3c(c2C(=N/CCc2ccccc2)/C1=N/CCc1ccccc1)CCCC3(C)C
InChIInChI=1S/C35H40N2O2/c1-24(23-38)30-32(36-21-18-25-11-6-4-7-12-25)33(37-22-19-26-13-8-5-9-14-26)31-27-15-10-20-35(2,3)29(27)17-16-28(31)34(30)39/h4-9,11-14,16-17,24,30,38H,10,15,18-23H2,1-3H3/b36-32+,37-33-
InChIKeyJKDDZWQERJICDQ-NTIVTGMGSA-N
MW520.72 g/mol
LogP6.46
Rot. Bonds8

About 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one

2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one (PubChem CID 91569332) has the molecular formula C35H40N2O2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one
PubChem CID91569332
Molecular FormulaC35H40N2O2
Molecular Weight520.72 g/mol
Exact Mass520.31
IUPAC Name2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one
SMILESCC(CO)C1C(=O)c2ccc3c(c2C(=N/CCc2ccccc2)/C1=N/CCc1ccccc1)CCCC3(C)C
InChIInChI=1S/C35H40N2O2/c1-24(23-38)30-32(36-21-18-25-11-6-4-7-12-25)33(37-22-19-26-13-8-5-9-14-26)31-27-15-10-20-35(2,3)29(27)17-16-28(31)34(30)39/h4-9,11-14,16-17,24,30,38H,10,15,18-23H2,1-3H3/b36-32+,37-33-
InChIKeyJKDDZWQERJICDQ-NTIVTGMGSA-N
XLogP6.46
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(1-Hydroxypropan-2-yl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one
CID 12112135
2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one
CID 12112137
bis[4-[4-(3,3-dimethyl-4H-isoquinolin-1-yl)oxan-4-yl]phenyl]methanone
CID 69363637
2-(1-Hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one
CID 91499870
12-[1-(4-Benzoylphenyl)-5,5,6,8,9-pentamethyl-3-methylidenedec-9-en-2-yl]imino-2-(3,3-dimethylbutan-2-ylideneamino)-5,5,11,11-tetramethyl-6,9-dimethylidene-8-(naphthalen-2-ylmethyl)tridecan-3-one
CID 123901384
2-(1-hydroxypropyl)-8,8-dimethyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one
CID 141594272
ethane;1-[5-[3-[(4S)-1-hydroxy-4-methylhexan-3-yl]-1-[(5S)-5-methyloctan-4-yl]-3,4-dihydroisoquinolin-6-yl]-2-methylphenyl]pent-4-en-1-one
CID 143633540
2-(1-Hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
CID 135526158
3-hydroxy-2-[N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135526191
2-(1-Hydroxy-2-naphthalen-1-ylethylidene)-5-phenyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135526298
2-(1-Hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one
CID 135526308
3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one
CID 135526345

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one?
The IUPAC name of 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one (CID 91569332) is 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one.
What is the SMILES notation for 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one?
The canonical SMILES for 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one is CC(CO)C1C(=O)c2ccc3c(c2C(=N/CCc2ccccc2)/C1=N/CCc1ccccc1)CCCC3(C)C.
What is the InChIKey of 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one?
The InChIKey is JKDDZWQERJICDQ-NTIVTGMGSA-N. The full InChI is InChI=1S/C35H40N2O2/c1-24(23-38)30-32(36-21-18-25-11-6-4-7-12-25)33(37-22-19-26-13-8-5-9-14-26)31-27-15-10-20-35(2,3)29(27)17-16-28(31)34(30)39/h4-9,11-14,16-17,24,30,38H,10,15,18-23H2,1-3H3/b36-32+,37-33-.
What are the key properties of 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one?
2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one has a molecular weight of 520.72 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one is sourced from PubChem (CID 91569332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).