(2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene

C51H46N4O2 — CID 142560931

IUPAC(2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene
SMILESC=C.CC.[H]/N=C(\C=C/C=C)c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4Oc4c(ccc6c4C4=C(C=CCC4)C6(C)C)O5)c3)n2)c1
InChIInChI=1S/C47H36N4O2.C2H6.C2H4/c1-4-5-23-38(48)31-17-12-19-33(28-31)46-50-44(29-14-7-6-8-15-29)49-45(51-46)32-18-11-16-30(27-32)34-21-13-24-39-42(34)53-43-40(52-39)26-25-37-41(43)35-20-9-10-22-36(35)47(37,2)3;2*1-2/h4-8,10-19,21-28,48H,1,9,20H2,2-3H3;1-2H3;1-2H2/b23-5-,48-38+;;
InChIKeyPMVFXMPGQHEYOK-MRYBDEMCSA-N
MW746.96 g/mol
LogP13.77
Rot. Bonds7

About (2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene

(2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene (PubChem CID 142560931) has the molecular formula C51H46N4O2 and a molecular weight of 746.96 g/mol. Its IUPAC name is (2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene.

Molecular Properties

Compound Name(2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene
PubChem CID142560931
Molecular FormulaC51H46N4O2
Molecular Weight746.96 g/mol
Exact Mass746.36
IUPAC Name(2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene
SMILESC=C.CC.[H]/N=C(\C=C/C=C)c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4Oc4c(ccc6c4C4=C(C=CCC4)C6(C)C)O5)c3)n2)c1
InChIInChI=1S/C47H36N4O2.C2H6.C2H4/c1-4-5-23-38(48)31-17-12-19-33(28-31)46-50-44(29-14-7-6-8-15-29)49-45(51-46)32-18-11-16-30(27-32)34-21-13-24-39-42(34)53-43-40(52-39)26-25-37-41(43)35-20-9-10-22-36(35)47(37,2)3;2*1-2/h4-8,10-19,21-28,48H,1,9,20H2,2-3H3;1-2H3;1-2H2/b23-5-,48-38+;;
InChIKeyPMVFXMPGQHEYOK-MRYBDEMCSA-N
XLogP13.77
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.96
LogP ≤ 513.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexa-1,5-dien-1-yl-2-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-(3-pyridin-2-ylphenyl)pyridine;(Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;propane
CID 142561022
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138574909
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138576199
2-[3-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-5-(9,9-dimethylfluoren-3-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 145377613
2-(9,9-dimethylfluoren-2-yl)-4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 138575751
2-(4-dibenzofuran-4-ylphenyl)-4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenylpyrimidine
CID 138575270
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 138575450
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 138575887
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 138575760
2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 138575721
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-16-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 138573902
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-16-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 138573730

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene?
The IUPAC name of (2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene (CID 142560931) is (2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene.
What is the SMILES notation for (2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene?
The canonical SMILES for (2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene is C=C.CC.[H]/N=C(\C=C/C=C)c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4Oc4c(ccc6c4C4=C(C=CCC4)C6(C)C)O5)c3)n2)c1.
What is the InChIKey of (2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene?
The InChIKey is PMVFXMPGQHEYOK-MRYBDEMCSA-N. The full InChI is InChI=1S/C47H36N4O2.C2H6.C2H4/c1-4-5-23-38(48)31-17-12-19-33(28-31)46-50-44(29-14-7-6-8-15-29)49-45(51-46)32-18-11-16-30(27-32)34-21-13-24-39-42(34)53-43-40(52-39)26-25-37-41(43)35-20-9-10-22-36(35)47(37,2)3;2*1-2/h4-8,10-19,21-28,48H,1,9,20H2,2-3H3;1-2H3;1-2H2/b23-5-,48-38+;;.
What are the key properties of (2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene?
(2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene has a molecular weight of 746.96 g/mol, XLogP of 13.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-[3-[4-[3-(8,8-dimethyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]penta-2,4-dien-1-imine;ethane;ethene is sourced from PubChem (CID 142560931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).