6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene

C25H23NS16 — CID 101239465

IUPAC6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene
SMILESCSC1=C(SC)SC(=C2SC3=C(SCc4cccc(n4)CSC4=C(SCCS3)SC(=C3SC(SC)=C(SC)S3)S4)S2)S1
InChIInChI=1S/C25H23NS16/c1-27-14-15(28-2)36-22(35-14)24-39-18-20(41-24)33-10-12-6-5-7-13(26-12)11-34-21-19(32-9-8-31-18)40-25(42-21)23-37-16(29-3)17(30-4)38-23/h5-7H,8-11H2,1-4H3
InChIKeyUMUCTPFUUUOCBH-UHFFFAOYSA-N
MW850.54 g/mol
LogP14.16
Rot. Bonds4

About 6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene

6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene (PubChem CID 101239465) has the molecular formula C25H23NS16 and a molecular weight of 850.54 g/mol. Its IUPAC name is 6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene.

Molecular Properties

Compound Name6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene
PubChem CID101239465
Molecular FormulaC25H23NS16
Molecular Weight850.54 g/mol
Exact Mass848.74
IUPAC Name6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene
SMILESCSC1=C(SC)SC(=C2SC3=C(SCc4cccc(n4)CSC4=C(SCCS3)SC(=C3SC(SC)=C(SC)S3)S4)S2)S1
InChIInChI=1S/C25H23NS16/c1-27-14-15(28-2)36-22(35-14)24-39-18-20(41-24)33-10-12-6-5-7-13(26-12)11-34-21-19(32-9-8-31-18)40-25(42-21)23-37-16(29-3)17(30-4)38-23/h5-7H,8-11H2,1-4H3
InChIKeyUMUCTPFUUUOCBH-UHFFFAOYSA-N
XLogP14.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.54
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene?
The IUPAC name of 6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene (CID 101239465) is 6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene.
What is the SMILES notation for 6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene?
The canonical SMILES for 6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene is CSC1=C(SC)SC(=C2SC3=C(SCc4cccc(n4)CSC4=C(SCCS3)SC(=C3SC(SC)=C(SC)S3)S4)S2)S1.
What is the InChIKey of 6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene?
The InChIKey is UMUCTPFUUUOCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NS16/c1-27-14-15(28-2)36-22(35-14)24-39-18-20(41-24)33-10-12-6-5-7-13(26-12)11-34-21-19(32-9-8-31-18)40-25(42-21)23-37-16(29-3)17(30-4)38-23/h5-7H,8-11H2,1-4H3.
What are the key properties of 6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene?
6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene has a molecular weight of 850.54 g/mol, XLogP of 14.16, 4 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-3,5,7,9,12,14,16,18-octathia-24-azatetracyclo[18.3.1.04,8.013,17]tetracosa-1(24),4(8),13(17),20,22-pentaene is sourced from PubChem (CID 101239465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).