3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene

C61H50N2O2 — CID 142561078

IUPAC3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.Cc1ccc2c(c1)OC1C=CC3=C(c4ccccc4C3(c3ccccc3)c3ccccc3)C1O2.[H]/N=C(/C=C(\N=C)c1ccc2c(ccc3ccccc32)c1)c1ccccc1
InChIInChI=1S/C32H24O2.C24H18N2.C5H8/c1-21-16-18-27-29(20-21)33-28-19-17-26-30(31(28)34-27)24-14-8-9-15-25(24)32(26,22-10-4-2-5-11-22)23-12-6-3-7-13-23;1-26-24(16-23(25)18-8-3-2-4-9-18)20-13-14-22-19(15-20)12-11-17-7-5-6-10-21(17)22;1-3-5-4-2/h2-20,28,31H,1H3;2-16,25H,1H2;3-5H,1H2,2H3/b;24-16-,25-23-;5-4-
InChIKeyKATBEGZEGGFVEZ-KWAXCVOZSA-N
MW843.08 g/mol
LogP14.73
Rot. Bonds7

About 3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene

3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene (PubChem CID 142561078) has the molecular formula C61H50N2O2 and a molecular weight of 843.08 g/mol. Its IUPAC name is 3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Name3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene
PubChem CID142561078
Molecular FormulaC61H50N2O2
Molecular Weight843.08 g/mol
Exact Mass842.39
IUPAC Name3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.Cc1ccc2c(c1)OC1C=CC3=C(c4ccccc4C3(c3ccccc3)c3ccccc3)C1O2.[H]/N=C(/C=C(\N=C)c1ccc2c(ccc3ccccc32)c1)c1ccccc1
InChIInChI=1S/C32H24O2.C24H18N2.C5H8/c1-21-16-18-27-29(20-21)33-28-19-17-26-30(31(28)34-27)24-14-8-9-15-25(24)32(26,22-10-4-2-5-11-22)23-12-6-3-7-13-23;1-26-24(16-23(25)18-8-3-2-4-9-18)20-13-14-22-19(15-20)12-11-17-7-5-6-10-21(17)22;1-3-5-4-2/h2-20,28,31H,1H3;2-16,25H,1H2;3-5H,1H2,2H3/b;24-16-,25-23-;5-4-
InChIKeyKATBEGZEGGFVEZ-KWAXCVOZSA-N
XLogP14.73
TPSA54.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.08
LogP ≤ 514.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-N'-[[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]methylidene]-3-(9,9-diphenylfluoren-2-yl)-1-phenylprop-2-ene-1,3-diimine
CID 176834811
(Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene
CID 145452834
N'-(cyclohexa-2,4-dien-1-ylmethyl)-2-(8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthren-4-yl)-N-methylidenecyclohexa-1,5-diene-1-carboximidamide
CID 142561172
2-[4-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-4-[7-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazine
CID 167077104
(Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine
CID 176834998
ethane;(Z)-N-[(Z,2E)-2-ethylidenehex-3-enyl]-N'-methylidene-3-phenyl-1-[4-(11-phenylbenzo[a]fluoren-11-yl)phenyl]prop-2-ene-1,3-diimine
CID 145186850
(Z)-N'-[[4-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]methylidene]-3-naphthalen-2-yl-1-phenylprop-2-ene-1,3-diimine
CID 176835224
N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine
CID 145276633
(3Z,5Z)-hepta-1,3,5-triene;2-methyl-9,9'-spirobi[fluorene]
CID 144810497
ethane;(2E,4E,6E)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-N-methylidene-1-phenyl-7-[(Z)-prop-1-enyl]deca-2,4,6-triene-1,5,8-triimine;1,4-xylene
CID 144631867
1-(3-methylnaphthalen-1-yl)-9,9-diphenylfluorene
CID 170522173
(Z)-1-phenyl-N'-[(4-phenylphenyl)methylidene]-3-[4-(10-phenylspiro[acridine-9,11'-benzo[a]fluorene]-9'-yl)phenyl]prop-2-ene-1,3-diimine
CID 134303816

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene?
The IUPAC name of 3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene (CID 142561078) is 3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene.
What is the SMILES notation for 3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene?
The canonical SMILES for 3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene is C=C/C=C\C.Cc1ccc2c(c1)OC1C=CC3=C(c4ccccc4C3(c3ccccc3)c3ccccc3)C1O2.[H]/N=C(/C=C(\N=C)c1ccc2c(ccc3ccccc32)c1)c1ccccc1.
What is the InChIKey of 3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene?
The InChIKey is KATBEGZEGGFVEZ-KWAXCVOZSA-N. The full InChI is InChI=1S/C32H24O2.C24H18N2.C5H8/c1-21-16-18-27-29(20-21)33-28-19-17-26-30(31(28)34-27)24-14-8-9-15-25(24)32(26,22-10-4-2-5-11-22)23-12-6-3-7-13-23;1-26-24(16-23(25)18-8-3-2-4-9-18)20-13-14-22-19(15-20)12-11-17-7-5-6-10-21(17)22;1-3-5-4-2/h2-20,28,31H,1H3;2-16,25H,1H2;3-5H,1H2,2H3/b;24-16-,25-23-;5-4-.
What are the key properties of 3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene?
3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene has a molecular weight of 843.08 g/mol, XLogP of 14.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8,8-diphenyl-5a,12c-dihydroindeno[1,2-a]oxanthrene;(Z)-N'-methylidene-3-phenanthren-2-yl-1-phenylprop-2-ene-1,3-diimine;(3Z)-penta-1,3-diene is sourced from PubChem (CID 142561078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).