N-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane

C53H49NO — CID 145437115

IUPACN-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane
SMILESC=C/C(=C\C)c1ccc2ccc(-c3ccc(COc4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4N=C)cc3)cc2c1.CC.CC
InChIInChI=1S/C49H37NO.2C2H6/c1-4-34(5-2)39-26-24-36-25-27-40(29-41(36)28-39)35-22-20-33(21-23-35)32-51-48-31-42(45-18-10-14-37-12-6-8-16-43(37)45)30-47(49(48)50-3)46-19-11-15-38-13-7-9-17-44(38)46;2*1-2/h4-31H,1,3,32H2,2H3;2*1-2H3/b34-5+;;
InChIKeyCUOCBMRGSUXVKN-KUSKEVANSA-N
MW715.98 g/mol
LogP15.70
Rot. Bonds9

About N-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane

N-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane (PubChem CID 145437115) has the molecular formula C53H49NO and a molecular weight of 715.98 g/mol. Its IUPAC name is N-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane.

Molecular Properties

Compound NameN-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane
PubChem CID145437115
Molecular FormulaC53H49NO
Molecular Weight715.98 g/mol
Exact Mass715.38
IUPAC NameN-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane
SMILESC=C/C(=C\C)c1ccc2ccc(-c3ccc(COc4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4N=C)cc3)cc2c1.CC.CC
InChIInChI=1S/C49H37NO.2C2H6/c1-4-34(5-2)39-26-24-36-25-27-40(29-41(36)28-39)35-22-20-33(21-23-35)32-51-48-31-42(45-18-10-14-37-12-6-8-16-43(37)45)30-47(49(48)50-3)46-19-11-15-38-13-7-9-17-44(38)46;2*1-2/h4-31H,1,3,32H2,2H3;2*1-2H3/b34-5+;;
InChIKeyCUOCBMRGSUXVKN-KUSKEVANSA-N
XLogP15.70
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.98
LogP ≤ 515.70
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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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane?
The IUPAC name of N-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane (CID 145437115) is N-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane.
What is the SMILES notation for N-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane?
The canonical SMILES for N-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane is C=C/C(=C\C)c1ccc2ccc(-c3ccc(COc4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4N=C)cc3)cc2c1.CC.CC.
What is the InChIKey of N-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane?
The InChIKey is CUOCBMRGSUXVKN-KUSKEVANSA-N. The full InChI is InChI=1S/C49H37NO.2C2H6/c1-4-34(5-2)39-26-24-36-25-27-40(29-41(36)28-39)35-22-20-33(21-23-35)32-51-48-31-42(45-18-10-14-37-12-6-8-16-43(37)45)30-47(49(48)50-3)46-19-11-15-38-13-7-9-17-44(38)46;2*1-2/h4-31H,1,3,32H2,2H3;2*1-2H3/b34-5+;;.
What are the key properties of N-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane?
N-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane has a molecular weight of 715.98 g/mol, XLogP of 15.70, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dinaphthalen-1-yl-6-[[4-[7-[(3E)-penta-1,3-dien-3-yl]naphthalen-2-yl]phenyl]methoxy]phenyl]methanimine;ethane is sourced from PubChem (CID 145437115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).