N-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine

C46H30N2O — CID 166509349

IUPACN-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine
SMILES[2H]c1c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)oc(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c1-c1ccc(-c2ccc3ccc(C=C)c(N=C)c3n2)c2ccccc12
InChIInChI=1S/C46H30N2O/c1-3-29-22-23-32-24-27-42(48-45(32)44(29)47-2)38-26-25-37(35-18-8-9-19-36(35)38)41-28-43(39-20-10-14-30-12-4-6-16-33(30)39)49-46(41)40-21-11-15-31-13-5-7-17-34(31)40/h3-28H,1-2H2/i4D,5D,6D,7D,10D,11D,12D,13D,14D,15D,16D,17D,20D,21D,28D
InChIKeySMLYFPHZWFBSBX-CUJHOZFSSA-N
MW641.85 g/mol
LogP12.93
Rot. Bonds6

About N-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine

N-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine (PubChem CID 166509349) has the molecular formula C46H30N2O and a molecular weight of 641.85 g/mol. Its IUPAC name is N-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine.

Molecular Properties

Compound NameN-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine
PubChem CID166509349
Molecular FormulaC46H30N2O
Molecular Weight641.85 g/mol
Exact Mass641.33
IUPAC NameN-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine
SMILES[2H]c1c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)oc(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c1-c1ccc(-c2ccc3ccc(C=C)c(N=C)c3n2)c2ccccc12
InChIInChI=1S/C46H30N2O/c1-3-29-22-23-32-24-27-42(48-45(32)44(29)47-2)38-26-25-37(35-18-8-9-19-36(35)38)41-28-43(39-20-10-14-30-12-4-6-16-33(30)39)49-46(41)40-21-11-15-31-13-5-7-17-34(31)40/h3-28H,1-2H2/i4D,5D,6D,7D,10D,11D,12D,13D,14D,15D,16D,17D,20D,21D,28D
InChIKeySMLYFPHZWFBSBX-CUJHOZFSSA-N
XLogP12.93
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.85
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine with MolForge

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Related Compounds

2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509343
N-[7-ethenyl-2-[4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]quinolin-8-yl]methanimine
CID 166509178
[4-[7-ethenyl-8-(methylideneamino)quinolin-2-yl]naphthalen-1-yl]boronic acid
CID 166509256
2-[4-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline
CID 166508903
2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 164823121
2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 166508995
2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4,5-trinaphthalen-1-ylfuran-3-yl)naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509013
1,2,3,4,7,8,9-heptadeuterio-6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran
CID 167406853
9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenanthren-9-ylnaphthalen-1-yl)anthracene
CID 153466511
2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 162506961
1,2,4-trideuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 176786307
9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
CID 166587690

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine?
The IUPAC name of N-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine (CID 166509349) is N-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine.
What is the SMILES notation for N-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine?
The canonical SMILES for N-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine is [2H]c1c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)oc(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c1-c1ccc(-c2ccc3ccc(C=C)c(N=C)c3n2)c2ccccc12.
What is the InChIKey of N-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine?
The InChIKey is SMLYFPHZWFBSBX-CUJHOZFSSA-N. The full InChI is InChI=1S/C46H30N2O/c1-3-29-22-23-32-24-27-42(48-45(32)44(29)47-2)38-26-25-37(35-18-8-9-19-36(35)38)41-28-43(39-20-10-14-30-12-4-6-16-33(30)39)49-46(41)40-21-11-15-31-13-5-7-17-34(31)40/h3-28H,1-2H2/i4D,5D,6D,7D,10D,11D,12D,13D,14D,15D,16D,17D,20D,21D,28D.
What are the key properties of N-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine?
N-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine has a molecular weight of 641.85 g/mol, XLogP of 12.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-7-ethenylquinolin-8-yl]methanimine is sourced from PubChem (CID 166509349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).