1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione

C46H42N8O4S4 — CID 70877282

IUPAC1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione
SMILESCCCSc1nc(Nc2ccc(-c3ccc(Nc4nc(SCCC)nc(SCCC)n4)c4c3C(=O)c3ccccc3C4=O)c3c2C(=O)c2ccccc2C3=O)nc(SCCC)n1
InChIInChI=1S/C46H42N8O4S4/c1-5-21-59-43-49-41(50-44(53-43)60-22-6-2)47-31-19-17-25(33-35(31)39(57)29-15-11-9-13-27(29)37(33)55)26-18-20-32(36-34(26)38(56)28-14-10-12-16-30(28)40(36)58)48-42-51-45(61-23-7-3)54-46(52-42)62-24-8-4/h9-20H,5-8,21-24H2,1-4H3,(H,47,49,50,53)(H,48,51,52,54)
InChIKeyVANYDDFWDZERDP-UHFFFAOYSA-N
MW899.16 g/mol
LogP10.77
Rot. Bonds17

About 1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione

1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione (PubChem CID 70877282) has the molecular formula C46H42N8O4S4 and a molecular weight of 899.16 g/mol. Its IUPAC name is 1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione
PubChem CID70877282
Molecular FormulaC46H42N8O4S4
Molecular Weight899.16 g/mol
Exact Mass898.22
IUPAC Name1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione
SMILESCCCSc1nc(Nc2ccc(-c3ccc(Nc4nc(SCCC)nc(SCCC)n4)c4c3C(=O)c3ccccc3C4=O)c3c2C(=O)c2ccccc2C3=O)nc(SCCC)n1
InChIInChI=1S/C46H42N8O4S4/c1-5-21-59-43-49-41(50-44(53-43)60-22-6-2)47-31-19-17-25(33-35(31)39(57)29-15-11-9-13-27(29)37(33)55)26-18-20-32(36-34(26)38(56)28-14-10-12-16-30(28)40(36)58)48-42-51-45(61-23-7-3)54-46(52-42)62-24-8-4/h9-20H,5-8,21-24H2,1-4H3,(H,47,49,50,53)(H,48,51,52,54)
InChIKeyVANYDDFWDZERDP-UHFFFAOYSA-N
XLogP10.77
TPSA169.68 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.16
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze 1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione?
The IUPAC name of 1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione (CID 70877282) is 1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione.
What is the SMILES notation for 1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione?
The canonical SMILES for 1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione is CCCSc1nc(Nc2ccc(-c3ccc(Nc4nc(SCCC)nc(SCCC)n4)c4c3C(=O)c3ccccc3C4=O)c3c2C(=O)c2ccccc2C3=O)nc(SCCC)n1.
What is the InChIKey of 1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione?
The InChIKey is VANYDDFWDZERDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N8O4S4/c1-5-21-59-43-49-41(50-44(53-43)60-22-6-2)47-31-19-17-25(33-35(31)39(57)29-15-11-9-13-27(29)37(33)55)26-18-20-32(36-34(26)38(56)28-14-10-12-16-30(28)40(36)58)48-42-51-45(61-23-7-3)54-46(52-42)62-24-8-4/h9-20H,5-8,21-24H2,1-4H3,(H,47,49,50,53)(H,48,51,52,54).
What are the key properties of 1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione?
1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione has a molecular weight of 899.16 g/mol, XLogP of 10.77, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-[4-[[4,6-bis(propylsulfanyl)-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione is sourced from PubChem (CID 70877282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).