azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane

C50H63IN5PS12 — CID 158981286

About azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane

azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane (PubChem CID 158981286) has the molecular formula C50H63IN5PS12 and a molecular weight of 1276.77 g/mol. Its IUPAC name is azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane.

Molecular Properties

• Compound Name: azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane
• PubChem CID: 158981286
• Molecular Formula: C50H63IN5PS12
• Molecular Weight: 1276.77 g/mol
• Exact Mass: 1275.05
• IUPAC Name: azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane
• SMILES: CCCCCSC1=C(SCCCCC)SC(=C2Sc3c[nH]cc3S2)S1.CCCCCSC1=C(SCCCCC)SC(=C2Sc3cn(-c4ccc(C#N)cc4)cc3S2)S1.N.N#Cc1ccc(I)cc1.P
• InChI: InChI=1S/C25H28N2S6.C18H25NS6.C7H4IN.H3N.H3P/c1-3-5-7-13-28-22-23(29-14-8-6-4-2)33-25(32-22)24-30-20-16-27(17-21(20)31-24)19-11-9-18(15-26)10-12-19;1-3-5-7-9-20-15-16(21-10-8-6-4-2)25-18(24-15)17-22-13-11-19-12-14(13)23-17;8-7-3-1-6(5-9)2-4-7;;/h9-12,16-17H,3-8,13-14H2,1-2H3;11-12,19H,3-10H2,1-2H3;1-4H;2*1H3
• InChIKey: QTIOWYILEIFTHF-UHFFFAOYSA-N
• XLogP: 21.30
• TPSA: 103.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.77
LogP ≤ 5	21.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane?

The IUPAC name of azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane (CID 158981286) is azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane.

What is the SMILES notation for azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane?

The canonical SMILES for azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane is CCCCCSC1=C(SCCCCC)SC(=C2Sc3c[nH]cc3S2)S1.CCCCCSC1=C(SCCCCC)SC(=C2Sc3cn(-c4ccc(C#N)cc4)cc3S2)S1.N.N#Cc1ccc(I)cc1.P.

What is the InChIKey of azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane?

The InChIKey is QTIOWYILEIFTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2S6.C18H25NS6.C7H4IN.H3N.H3P/c1-3-5-7-13-28-22-23(29-14-8-6-4-2)33-25(32-22)24-30-20-16-27(17-21(20)31-24)19-11-9-18(15-26)10-12-19;1-3-5-7-9-20-15-16(21-10-8-6-4-2)25-18(24-15)17-22-13-11-19-12-14(13)23-17;8-7-3-1-6(5-9)2-4-7;;/h9-12,16-17H,3-8,13-14H2,1-2H3;11-12,19H,3-10H2,1-2H3;1-4H;2*1H3.

What are the key properties of azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane?

azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane has a molecular weight of 1276.77 g/mol, XLogP of 21.30, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for azane;2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole;4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile;4-iodobenzonitrile;phosphane is sourced from PubChem (CID 158981286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).