2-(1-hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one

C34H34N2O2 — CID 91499870

IUPAC2-(1-hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one
SMILESCc1cccc2c3c(ccc12)C(=O)C(C(C)CO)C(=N\CCc1ccccc1)/C3=N\CCc1ccccc1
InChIInChI=1S/C34H34N2O2/c1-23-10-9-15-28-27(23)16-17-29-31(28)33(36-21-19-26-13-7-4-8-14-26)32(30(34(29)38)24(2)22-37)35-20-18-25-11-5-3-6-12-25/h3-17,24,30,37H,18-22H2,1-2H3/b35-32+,36-33-
InChIKeyDOYQHONCFZPLLE-LRMUHLAZSA-N
MW502.66 g/mol
LogP6.30
Rot. Bonds8

About 2-(1-hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one

2-(1-hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one (PubChem CID 91499870) has the molecular formula C34H34N2O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one
PubChem CID91499870
Molecular FormulaC34H34N2O2
Molecular Weight502.66 g/mol
Exact Mass502.26
IUPAC Name2-(1-hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one
SMILESCc1cccc2c3c(ccc12)C(=O)C(C(C)CO)C(=N\CCc1ccccc1)/C3=N\CCc1ccccc1
InChIInChI=1S/C34H34N2O2/c1-23-10-9-15-28-27(23)16-17-29-31(28)33(36-21-19-26-13-7-4-8-14-26)32(30(34(29)38)24(2)22-37)35-20-18-25-11-5-3-6-12-25/h3-17,24,30,37H,18-22H2,1-2H3/b35-32+,36-33-
InChIKeyDOYQHONCFZPLLE-LRMUHLAZSA-N
XLogP6.30
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.30
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
2-(1-Hydroxypropan-2-yl)-3-imino-8-methylphenanthrene-1,4-dione
CID 91138863
2-(1-Hydroxypropan-2-yl)-1-imino-8-methylphenanthrene-3,4-dione
CID 91390035
2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one
CID 91569332
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-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one
CID 141015081
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-[3-hydroxy-2-[[4-[3-(4-methyl-2-phenyl-3H-pyrrol-5-yl)propyl]phenyl]methyl]but-3-enyl]phenyl]-phenylmethanone
CID 143804972
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)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexylimino]cyclohexan-1-one
CID 135526230

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one?
The IUPAC name of 2-(1-hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one (CID 91499870) is 2-(1-hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one.
What is the SMILES notation for 2-(1-hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one?
The canonical SMILES for 2-(1-hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one is Cc1cccc2c3c(ccc12)C(=O)C(C(C)CO)C(=N\CCc1ccccc1)/C3=N\CCc1ccccc1.
What is the InChIKey of 2-(1-hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one?
The InChIKey is DOYQHONCFZPLLE-LRMUHLAZSA-N. The full InChI is InChI=1S/C34H34N2O2/c1-23-10-9-15-28-27(23)16-17-29-31(28)33(36-21-19-26-13-7-4-8-14-26)32(30(34(29)38)24(2)22-37)35-20-18-25-11-5-3-6-12-25/h3-17,24,30,37H,18-22H2,1-2H3/b35-32+,36-33-.
What are the key properties of 2-(1-hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one?
2-(1-hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one has a molecular weight of 502.66 g/mol, XLogP of 6.30, 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-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one is sourced from PubChem (CID 91499870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).