copper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide

C42H30CuN4S8 — CID 139122300

IUPACcopper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide
SMILESCSC1=C(SC)SC(=c2c3ccc([n-]3)[c+](-c3ccccc3)c3ccc([n-]3)c(=C3SC(SC)=C(SC)S3)c3ccc([n-]3)[c+](-c3ccccc3)c3ccc2[n-]3)S1.[Cu+2]
InChIInChI=1S/C42H30N4S8.Cu/c1-47-39-40(48-2)52-37(51-39)35-29-19-15-25(43-29)33(23-11-7-5-8-12-23)27-17-21-31(45-27)36(38-53-41(49-3)42(50-4)54-38)32-22-18-28(46-32)34(24-13-9-6-10-14-24)26-16-20-30(35)44-26;/h5-22H,1-4H3;/q-2;+2
InChIKeyYPJFJUWYEPKSMI-UHFFFAOYSA-N
MW910.81 g/mol
LogP11.94
Rot. Bonds6

About copper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide

copper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide (PubChem CID 139122300) has the molecular formula C42H30CuN4S8 and a molecular weight of 910.81 g/mol. Its IUPAC name is copper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide.

Molecular Properties

Compound Namecopper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide
PubChem CID139122300
Molecular FormulaC42H30CuN4S8
Molecular Weight910.81 g/mol
Exact Mass908.95
IUPAC Namecopper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide
SMILESCSC1=C(SC)SC(=c2c3ccc([n-]3)[c+](-c3ccccc3)c3ccc([n-]3)c(=C3SC(SC)=C(SC)S3)c3ccc([n-]3)[c+](-c3ccccc3)c3ccc2[n-]3)S1.[Cu+2]
InChIInChI=1S/C42H30N4S8.Cu/c1-47-39-40(48-2)52-37(51-39)35-29-19-15-25(43-29)33(23-11-7-5-8-12-23)27-17-21-31(45-27)36(38-53-41(49-3)42(50-4)54-38)32-22-18-28(46-32)34(24-13-9-6-10-14-24)26-16-20-30(35)44-26;/h5-22H,1-4H3;/q-2;+2
InChIKeyYPJFJUWYEPKSMI-UHFFFAOYSA-N
XLogP11.94
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.81
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide?
The IUPAC name of copper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide (CID 139122300) is copper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide.
What is the SMILES notation for copper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide?
The canonical SMILES for copper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide is CSC1=C(SC)SC(=c2c3ccc([n-]3)[c+](-c3ccccc3)c3ccc([n-]3)c(=C3SC(SC)=C(SC)S3)c3ccc([n-]3)[c+](-c3ccccc3)c3ccc2[n-]3)S1.[Cu+2].
What is the InChIKey of copper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide?
The InChIKey is YPJFJUWYEPKSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4S8.Cu/c1-47-39-40(48-2)52-37(51-39)35-29-19-15-25(43-29)33(23-11-7-5-8-12-23)27-17-21-31(45-27)36(38-53-41(49-3)42(50-4)54-38)32-22-18-28(46-32)34(24-13-9-6-10-14-24)26-16-20-30(35)44-26;/h5-22H,1-4H3;/q-2;+2.
What are the key properties of copper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide?
copper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide has a molecular weight of 910.81 g/mol, XLogP of 11.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide is sourced from PubChem (CID 139122300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).