4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole

C64H32N8O16S8 — CID 177445704

IUPAC4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole
SMILESO=[N+]([O-])c1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)SC(=C3C(=C4SC(c5ccc([N+](=O)[O-])cc5)=C(c5ccc([N+](=O)[O-])cc5)S4)C(=C4SC(c5ccc([N+](=O)[O-])cc5)=C(c5ccc([N+](=O)[O-])cc5)S4)C3=C3SC(c4ccc([N+](=O)[O-])cc4)=C(c4ccc([N+](=O)[O-])cc4)S3)S2)cc1
InChIInChI=1S/C64H32N8O16S8/c73-65(74)41-17-1-33(2-18-41)53-54(34-3-19-42(20-4-34)66(75)76)90-61(89-53)49-50(62-91-55(35-5-21-43(22-6-35)67(77)78)56(92-62)36-7-23-44(24-8-36)68(79)80)52(64-95-59(39-13-29-47(30-14-39)71(85)86)60(96-64)40-15-31-48(32-16-40)72(87)88)51(49)63-93-57(37-9-25-45(26-10-37)69(81)82)58(94-63)38-11-27-46(28-12-38)70(83)84/h1-32H
InChIKeyYQSXXYLQSWQZLC-UHFFFAOYSA-N
MW1425.54 g/mol
LogP20.14
Rot. Bonds16

About 4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole

4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole (PubChem CID 177445704) has the molecular formula C64H32N8O16S8 and a molecular weight of 1425.54 g/mol. Its IUPAC name is 4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole.

Molecular Properties

Compound Name4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole
PubChem CID177445704
Molecular FormulaC64H32N8O16S8
Molecular Weight1425.54 g/mol
Exact Mass1423.97
IUPAC Name4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole
SMILESO=[N+]([O-])c1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)SC(=C3C(=C4SC(c5ccc([N+](=O)[O-])cc5)=C(c5ccc([N+](=O)[O-])cc5)S4)C(=C4SC(c5ccc([N+](=O)[O-])cc5)=C(c5ccc([N+](=O)[O-])cc5)S4)C3=C3SC(c4ccc([N+](=O)[O-])cc4)=C(c4ccc([N+](=O)[O-])cc4)S3)S2)cc1
InChIInChI=1S/C64H32N8O16S8/c73-65(74)41-17-1-33(2-18-41)53-54(34-3-19-42(20-4-34)66(75)76)90-61(89-53)49-50(62-91-55(35-5-21-43(22-6-35)67(77)78)56(92-62)36-7-23-44(24-8-36)68(79)80)52(64-95-59(39-13-29-47(30-14-39)71(85)86)60(96-64)40-15-31-48(32-16-40)72(87)88)51(49)63-93-57(37-9-25-45(26-10-37)69(81)82)58(94-63)38-11-27-46(28-12-38)70(83)84/h1-32H
InChIKeyYQSXXYLQSWQZLC-UHFFFAOYSA-N
XLogP20.14
TPSA345.12 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001425.54
LogP ≤ 520.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

CID 59711141
CID 59711141
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1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
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CID 102592061
3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one
CID 101490364
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CID 122381288
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CID 54285277
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CID 22708932

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole?
The IUPAC name of 4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole (CID 177445704) is 4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole.
What is the SMILES notation for 4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole?
The canonical SMILES for 4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole is O=[N+]([O-])c1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)SC(=C3C(=C4SC(c5ccc([N+](=O)[O-])cc5)=C(c5ccc([N+](=O)[O-])cc5)S4)C(=C4SC(c5ccc([N+](=O)[O-])cc5)=C(c5ccc([N+](=O)[O-])cc5)S4)C3=C3SC(c4ccc([N+](=O)[O-])cc4)=C(c4ccc([N+](=O)[O-])cc4)S3)S2)cc1.
What is the InChIKey of 4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole?
The InChIKey is YQSXXYLQSWQZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H32N8O16S8/c73-65(74)41-17-1-33(2-18-41)53-54(34-3-19-42(20-4-34)66(75)76)90-61(89-53)49-50(62-91-55(35-5-21-43(22-6-35)67(77)78)56(92-62)36-7-23-44(24-8-36)68(79)80)52(64-95-59(39-13-29-47(30-14-39)71(85)86)60(96-64)40-15-31-48(32-16-40)72(87)88)51(49)63-93-57(37-9-25-45(26-10-37)69(81)82)58(94-63)38-11-27-46(28-12-38)70(83)84/h1-32H.
What are the key properties of 4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole?
4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole has a molecular weight of 1425.54 g/mol, XLogP of 20.14, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole is sourced from PubChem (CID 177445704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).