(4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide

C50H48IN5O — CID 166632874

IUPAC(4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide
SMILESCCN1/C(=C/C2=C(N(Cc3ccccn3)Cc3ccccn3)/C(=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21.[I-]
InChIInChI=1S/C50H48N5O.HI/c1-7-54-41-25-23-33-17-9-11-21-37(33)45(41)49(3,4)43(54)29-39-47(53(31-35-19-13-15-27-51-35)32-36-20-14-16-28-52-36)40(48(39)56)30-44-50(5,6)46-38-22-12-10-18-34(38)24-26-42(46)55(44)8-2;/h9-30H,7-8,31-32H2,1-6H3;1H/q+1;/p-1
InChIKeyXPZINTNOEIIFAB-UHFFFAOYSA-M
MW861.87 g/mol
LogP7.35
Rot. Bonds9

About (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide

(4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide (PubChem CID 166632874) has the molecular formula C50H48IN5O and a molecular weight of 861.87 g/mol. Its IUPAC name is (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide.

Molecular Properties

Compound Name(4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide
PubChem CID166632874
Molecular FormulaC50H48IN5O
Molecular Weight861.87 g/mol
Exact Mass861.29
IUPAC Name(4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide
SMILESCCN1/C(=C/C2=C(N(Cc3ccccn3)Cc3ccccn3)/C(=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21.[I-]
InChIInChI=1S/C50H48N5O.HI/c1-7-54-41-25-23-33-17-9-11-21-37(33)45(41)49(3,4)43(54)29-39-47(53(31-35-19-13-15-27-51-35)32-36-20-14-16-28-52-36)40(48(39)56)30-44-50(5,6)46-38-22-12-10-18-34(38)24-26-42(46)55(44)8-2;/h9-30H,7-8,31-32H2,1-6H3;1H/q+1;/p-1
InChIKeyXPZINTNOEIIFAB-UHFFFAOYSA-M
XLogP7.35
TPSA52.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.87
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide?
The IUPAC name of (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide (CID 166632874) is (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide.
What is the SMILES notation for (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide?
The canonical SMILES for (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide is CCN1/C(=C/C2=C(N(Cc3ccccn3)Cc3ccccn3)/C(=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21.[I-].
What is the InChIKey of (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide?
The InChIKey is XPZINTNOEIIFAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H48N5O.HI/c1-7-54-41-25-23-33-17-9-11-21-37(33)45(41)49(3,4)43(54)29-39-47(53(31-35-19-13-15-27-51-35)32-36-20-14-16-28-52-36)40(48(39)56)30-44-50(5,6)46-38-22-12-10-18-34(38)24-26-42(46)55(44)8-2;/h9-30H,7-8,31-32H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide?
(4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide has a molecular weight of 861.87 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide is sourced from PubChem (CID 166632874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).