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

C49H46N2 — CID 145186850

IUPACethane;(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
SMILESC=N/C(=C\C(=N/CC(/C=C\CC)=C/C)c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc4ccccc4c32)cc1)c1ccccc1.CC
InChIInChI=1S/C47H40N2.C2H6/c1-4-6-17-34(5-2)33-49-45(32-44(48-3)36-19-9-7-10-20-36)37-26-29-39(30-27-37)47(38-21-11-8-12-22-38)43-25-16-15-24-41(43)42-31-28-35-18-13-14-23-40(35)46(42)47;1-2/h5-32H,3-4,33H2,1-2H3;1-2H3/b17-6-,34-5+,44-32-,49-45+;
InChIKeyMPBSCYRZWNUNHN-VWZOQVIISA-N
MW662.92 g/mol
LogP12.67
Rot. Bonds10

About 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

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 (PubChem CID 145186850) has the molecular formula C49H46N2 and a molecular weight of 662.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;(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
PubChem CID145186850
Molecular FormulaC49H46N2
Molecular Weight662.92 g/mol
Exact Mass662.37
IUPAC Nameethane;(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
SMILESC=N/C(=C\C(=N/CC(/C=C\CC)=C/C)c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc4ccccc4c32)cc1)c1ccccc1.CC
InChIInChI=1S/C47H40N2.C2H6/c1-4-6-17-34(5-2)33-49-45(32-44(48-3)36-19-9-7-10-20-36)37-26-29-39(30-27-37)47(38-21-11-8-12-22-38)43-25-16-15-24-41(43)42-31-28-35-18-13-14-23-40(35)46(42)47;1-2/h5-32H,3-4,33H2,1-2H3;1-2H3/b17-6-,34-5+,44-32-,49-45+;
InChIKeyMPBSCYRZWNUNHN-VWZOQVIISA-N
XLogP12.67
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene
CID 159765639
10-[2-(11-phenylbenzo[a]fluoren-11-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170022611
12-[4-(11-phenylbenzo[a]fluoren-11-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170022455
11,11-dimethylbenzo[a]fluorene;ethane
CID 144938734
(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
2-(11,11-diphenylbenzo[a]fluoren-3-yl)-4,6-dinaphthalen-1-ylpyrimidine
CID 155465679
3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene
CID 166034552
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine
CID 168778945
2,4-diphenyl-6-[7-(11-phenylbenzo[a]fluoren-11-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 162487428
10-[3-(11-phenylbenzo[a]fluoren-11-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170022742
9-(9-phenylfluoren-9-yl)anthracene
CID 174477278
1-(3-methylnaphthalen-1-yl)-9,9-diphenylfluorene
CID 170522173

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=N/C(=C\C(=N/CC(/C=C\CC)=C/C)c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc4ccccc4c32)cc1)c1ccccc1.CC.
What is the InChIKey of 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?
The InChIKey is MPBSCYRZWNUNHN-VWZOQVIISA-N. The full InChI is InChI=1S/C47H40N2.C2H6/c1-4-6-17-34(5-2)33-49-45(32-44(48-3)36-19-9-7-10-20-36)37-26-29-39(30-27-37)47(38-21-11-8-12-22-38)43-25-16-15-24-41(43)42-31-28-35-18-13-14-23-40(35)46(42)47;1-2/h5-32H,3-4,33H2,1-2H3;1-2H3/b17-6-,34-5+,44-32-,49-45+;.
What are the key properties of 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?
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 has a molecular weight of 662.92 g/mol, XLogP of 12.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145186850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).