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

C45H24N6O6 — CID 6452175

IUPAC1-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Nc3nc(Nc4cccc5c4C(=O)c4ccccc4C5=O)nc(Nc4cccc5c4C(=O)c4ccccc4C5=O)n3)cccc21
InChIInChI=1S/C45H24N6O6/c52-37-22-10-1-4-13-25(22)40(55)34-28(37)16-7-19-31(34)46-43-49-44(47-32-20-8-17-29-35(32)41(56)26-14-5-2-11-23(26)38(29)53)51-45(50-43)48-33-21-9-18-30-36(33)42(57)27-15-6-3-12-24(27)39(30)54/h1-21H,(H3,46,47,48,49,50,51)
InChIKeyYPAKPLSPBIYFAD-UHFFFAOYSA-N
MW744.72 g/mol
LogP7.43
Rot. Bonds6

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

1-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione (PubChem CID 6452175) has the molecular formula C45H24N6O6 and a molecular weight of 744.72 g/mol. Its IUPAC name is 1-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione
PubChem CID6452175
Molecular FormulaC45H24N6O6
Molecular Weight744.72 g/mol
Exact Mass744.18
IUPAC Name1-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Nc3nc(Nc4cccc5c4C(=O)c4ccccc4C5=O)nc(Nc4cccc5c4C(=O)c4ccccc4C5=O)n3)cccc21
InChIInChI=1S/C45H24N6O6/c52-37-22-10-1-4-13-25(22)40(55)34-28(37)16-7-19-31(34)46-43-49-44(47-32-20-8-17-29-35(32)41(56)26-14-5-2-11-23(26)38(29)53)51-45(50-43)48-33-21-9-18-30-36(33)42(57)27-15-6-3-12-24(27)39(30)54/h1-21H,(H3,46,47,48,49,50,51)
InChIKeyYPAKPLSPBIYFAD-UHFFFAOYSA-N
XLogP7.43
TPSA177.18 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.72
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione?
The IUPAC name of 1-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione (CID 6452175) is 1-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione.
What is the SMILES notation for 1-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione?
The canonical SMILES for 1-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(Nc3nc(Nc4cccc5c4C(=O)c4ccccc4C5=O)nc(Nc4cccc5c4C(=O)c4ccccc4C5=O)n3)cccc21.
What is the InChIKey of 1-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione?
The InChIKey is YPAKPLSPBIYFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24N6O6/c52-37-22-10-1-4-13-25(22)40(55)34-28(37)16-7-19-31(34)46-43-49-44(47-32-20-8-17-29-35(32)41(56)26-14-5-2-11-23(26)38(29)53)51-45(50-43)48-33-21-9-18-30-36(33)42(57)27-15-6-3-12-24(27)39(30)54/h1-21H,(H3,46,47,48,49,50,51).
What are the key properties of 1-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione?
1-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione has a molecular weight of 744.72 g/mol, XLogP of 7.43, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis[(9,10-dioxoanthracen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione is sourced from PubChem (CID 6452175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).