N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine

C36H34N8 — CID 150948104

IUPACN-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine
SMILESC(=N/Cc1cc(C/N=C/c2ccc[nH]2)cc(-c2cc(C/N=C/c3ccc[nH]3)cc(C/N=C/c3ccc[nH]3)c2)c1)\c1ccc[nH]1
InChIInChI=1S/C36H34N8/c1-5-33(41-9-1)23-37-19-27-13-28(20-38-24-34-6-2-10-42-34)16-31(15-27)32-17-29(21-39-25-35-7-3-11-43-35)14-30(18-32)22-40-26-36-8-4-12-44-36/h1-18,23-26,41-44H,19-22H2/b37-23+,38-24+,39-25+,40-26+
InChIKeyLJMPQJLHIIWJRB-CPGFGHCISA-N
MW578.72 g/mol
LogP7.14
Rot. Bonds13

About N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine

N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine (PubChem CID 150948104) has the molecular formula C36H34N8 and a molecular weight of 578.72 g/mol. Its IUPAC name is N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine.

Molecular Properties

Compound NameN-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine
PubChem CID150948104
Molecular FormulaC36H34N8
Molecular Weight578.72 g/mol
Exact Mass578.29
IUPAC NameN-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine
SMILESC(=N/Cc1cc(C/N=C/c2ccc[nH]2)cc(-c2cc(C/N=C/c3ccc[nH]3)cc(C/N=C/c3ccc[nH]3)c2)c1)\c1ccc[nH]1
InChIInChI=1S/C36H34N8/c1-5-33(41-9-1)23-37-19-27-13-28(20-38-24-34-6-2-10-42-34)16-31(15-27)32-17-29(21-39-25-35-7-3-11-43-35)14-30(18-32)22-40-26-36-8-4-12-44-36/h1-18,23-26,41-44H,19-22H2/b37-23+,38-24+,39-25+,40-26+
InChIKeyLJMPQJLHIIWJRB-CPGFGHCISA-N
XLogP7.14
TPSA112.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine?
The IUPAC name of N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine (CID 150948104) is N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine.
What is the SMILES notation for N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine?
The canonical SMILES for N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine is C(=N/Cc1cc(C/N=C/c2ccc[nH]2)cc(-c2cc(C/N=C/c3ccc[nH]3)cc(C/N=C/c3ccc[nH]3)c2)c1)\c1ccc[nH]1.
What is the InChIKey of N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine?
The InChIKey is LJMPQJLHIIWJRB-CPGFGHCISA-N. The full InChI is InChI=1S/C36H34N8/c1-5-33(41-9-1)23-37-19-27-13-28(20-38-24-34-6-2-10-42-34)16-31(15-27)32-17-29(21-39-25-35-7-3-11-43-35)14-30(18-32)22-40-26-36-8-4-12-44-36/h1-18,23-26,41-44H,19-22H2/b37-23+,38-24+,39-25+,40-26+.
What are the key properties of N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine?
N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine has a molecular weight of 578.72 g/mol, XLogP of 7.14, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylideneamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanimine is sourced from PubChem (CID 150948104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).