1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine

C37H42N2 — CID 134332986

IUPAC1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine
SMILESC=CC/C(C)=C\C=C1\C=C(c2cc3c(cc2/C(C=C)=C/C=C2/C=C(/C(C)=N/C(C)C)NC2)=CCCC=3)C=CC1
InChIInChI=1S/C37H42N2/c1-7-12-27(5)17-18-29-13-11-16-34(21-29)36-24-33-15-10-9-14-32(33)23-35(36)31(8-2)20-19-30-22-37(38-25-30)28(6)39-26(3)4/h7-8,11,14-24,26,38H,1-2,9-10,12-13,25H2,3-6H3/b27-17-,29-18+,30-19-,31-20+,39-28+
InChIKeySFFKAFIECMZMHZ-MZNQJTMPSA-N
MW514.76 g/mol
LogP7.69
Rot. Bonds9

About 1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine

1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine (PubChem CID 134332986) has the molecular formula C37H42N2 and a molecular weight of 514.76 g/mol. Its IUPAC name is 1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine.

Molecular Properties

Compound Name1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine
PubChem CID134332986
Molecular FormulaC37H42N2
Molecular Weight514.76 g/mol
Exact Mass514.33
IUPAC Name1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine
SMILESC=CC/C(C)=C\C=C1\C=C(c2cc3c(cc2/C(C=C)=C/C=C2/C=C(/C(C)=N/C(C)C)NC2)=CCCC=3)C=CC1
InChIInChI=1S/C37H42N2/c1-7-12-27(5)17-18-29-13-11-16-34(21-29)36-24-33-15-10-9-14-32(33)23-35(36)31(8-2)20-19-30-22-37(38-25-30)28(6)39-26(3)4/h7-8,11,14-24,26,38H,1-2,9-10,12-13,25H2,3-6H3/b27-17-,29-18+,30-19-,31-20+,39-28+
InChIKeySFFKAFIECMZMHZ-MZNQJTMPSA-N
XLogP7.69
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine?
The IUPAC name of 1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine (CID 134332986) is 1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine.
What is the SMILES notation for 1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine?
The canonical SMILES for 1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine is C=CC/C(C)=C\C=C1\C=C(c2cc3c(cc2/C(C=C)=C/C=C2/C=C(/C(C)=N/C(C)C)NC2)=CCCC=3)C=CC1.
What is the InChIKey of 1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine?
The InChIKey is SFFKAFIECMZMHZ-MZNQJTMPSA-N. The full InChI is InChI=1S/C37H42N2/c1-7-12-27(5)17-18-29-13-11-16-34(21-29)36-24-33-15-10-9-14-32(33)23-35(36)31(8-2)20-19-30-22-37(38-25-30)28(6)39-26(3)4/h7-8,11,14-24,26,38H,1-2,9-10,12-13,25H2,3-6H3/b27-17-,29-18+,30-19-,31-20+,39-28+.
What are the key properties of 1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine?
1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine has a molecular weight of 514.76 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-[(2E)-3-[3-[(3E)-3-[(2Z)-3-methylhexa-2,5-dienylidene]cyclohexa-1,5-dien-1-yl]-6,7-dihydronaphthalen-2-yl]penta-2,4-dienylidene]-1,2-dihydropyrrol-5-yl]-N-propan-2-ylethanimine is sourced from PubChem (CID 134332986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).