(Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene

C44H43ClN4 — CID 144969178

IUPAC(Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene
SMILESC/C=C\C=C/C.C=C.C=C.C=N/C(=C(\C=N\Cc1ccccc1)c1ccc(-c2nc(Cl)nc3c2-c2ccccc2C3)cc1)c1ccccc1
InChIInChI=1S/C34H25ClN4.C6H10.2C2H4/c1-36-32(25-12-6-3-7-13-25)29(22-37-21-23-10-4-2-5-11-23)24-16-18-26(19-17-24)33-31-28-15-9-8-14-27(28)20-30(31)38-34(35)39-33;1-3-5-6-4-2;2*1-2/h2-19,22H,1,20-21H2;3-6H,1-2H3;2*1-2H2/b32-29+,37-22+;5-3-,6-4-;;
InChIKeyAFCMLBUBQQNMNV-SWMAJEJCSA-N
MW663.31 g/mol
LogP11.95
Rot. Bonds8

About (Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene

(Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene (PubChem CID 144969178) has the molecular formula C44H43ClN4 and a molecular weight of 663.31 g/mol. Its IUPAC name is (Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene.

Molecular Properties

Compound Name(Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene
PubChem CID144969178
Molecular FormulaC44H43ClN4
Molecular Weight663.31 g/mol
Exact Mass662.32
IUPAC Name(Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene
SMILESC/C=C\C=C/C.C=C.C=C.C=N/C(=C(\C=N\Cc1ccccc1)c1ccc(-c2nc(Cl)nc3c2-c2ccccc2C3)cc1)c1ccccc1
InChIInChI=1S/C34H25ClN4.C6H10.2C2H4/c1-36-32(25-12-6-3-7-13-25)29(22-37-21-23-10-4-2-5-11-23)24-16-18-26(19-17-24)33-31-28-15-9-8-14-27(28)20-30(31)38-34(35)39-33;1-3-5-6-4-2;2*1-2/h2-19,22H,1,20-21H2;3-6H,1-2H3;2*1-2H2/b32-29+,37-22+;5-3-,6-4-;;
InChIKeyAFCMLBUBQQNMNV-SWMAJEJCSA-N
XLogP11.95
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.31
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene?
The IUPAC name of (Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene (CID 144969178) is (Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene.
What is the SMILES notation for (Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene?
The canonical SMILES for (Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene is C/C=C\C=C/C.C=C.C=C.C=N/C(=C(\C=N\Cc1ccccc1)c1ccc(-c2nc(Cl)nc3c2-c2ccccc2C3)cc1)c1ccccc1.
What is the InChIKey of (Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene?
The InChIKey is AFCMLBUBQQNMNV-SWMAJEJCSA-N. The full InChI is InChI=1S/C34H25ClN4.C6H10.2C2H4/c1-36-32(25-12-6-3-7-13-25)29(22-37-21-23-10-4-2-5-11-23)24-16-18-26(19-17-24)33-31-28-15-9-8-14-27(28)20-30(31)38-34(35)39-33;1-3-5-6-4-2;2*1-2/h2-19,22H,1,20-21H2;3-6H,1-2H3;2*1-2H2/b32-29+,37-22+;5-3-,6-4-;;.
What are the key properties of (Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene?
(Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene has a molecular weight of 663.31 g/mol, XLogP of 11.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-[4-(2-chloro-9H-indeno[2,1-d]pyrimidin-4-yl)phenyl]-N'-methylidene-3-phenylprop-2-ene-1,3-diimine;ethene;(2Z,4Z)-hexa-2,4-diene is sourced from PubChem (CID 144969178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).