2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione

C54H36N10O6 — CID 71741078

IUPAC2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(Cn3cc(CN(Cc4cn(Cc5ccc6c(c5)C(=O)c5ccccc5C6=O)nn4)Cc4cn(Cc5ccc6c(c5)C(=O)c5ccccc5C6=O)nn4)nn3)ccc21
InChIInChI=1S/C54H36N10O6/c65-49-37-7-1-4-10-40(37)52(68)46-19-31(13-16-43(46)49)22-62-28-34(55-58-62)25-61(26-35-29-63(59-56-35)23-32-14-17-44-47(20-32)53(69)41-11-5-2-8-38(41)50(44)66)27-36-30-64(60-57-36)24-33-15-18-45-48(21-33)54(70)42-12-6-3-9-39(42)51(45)67/h1-21,28-30H,22-27H2
InChIKeyHRNDPDHRQJANMR-UHFFFAOYSA-N
MW920.95 g/mol
LogP6.13
Rot. Bonds12

About 2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione

2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione (PubChem CID 71741078) has the molecular formula C54H36N10O6 and a molecular weight of 920.95 g/mol. Its IUPAC name is 2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione
PubChem CID71741078
Molecular FormulaC54H36N10O6
Molecular Weight920.95 g/mol
Exact Mass920.28
IUPAC Name2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(Cn3cc(CN(Cc4cn(Cc5ccc6c(c5)C(=O)c5ccccc5C6=O)nn4)Cc4cn(Cc5ccc6c(c5)C(=O)c5ccccc5C6=O)nn4)nn3)ccc21
InChIInChI=1S/C54H36N10O6/c65-49-37-7-1-4-10-40(37)52(68)46-19-31(13-16-43(46)49)22-62-28-34(55-58-62)25-61(26-35-29-63(59-56-35)23-32-14-17-44-47(20-32)53(69)41-11-5-2-8-38(41)50(44)66)27-36-30-64(60-57-36)24-33-15-18-45-48(21-33)54(70)42-12-6-3-9-39(42)51(45)67/h1-21,28-30H,22-27H2
InChIKeyHRNDPDHRQJANMR-UHFFFAOYSA-N
XLogP6.13
TPSA197.79 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.95
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione?
The IUPAC name of 2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione (CID 71741078) is 2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione?
The canonical SMILES for 2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(Cn3cc(CN(Cc4cn(Cc5ccc6c(c5)C(=O)c5ccccc5C6=O)nn4)Cc4cn(Cc5ccc6c(c5)C(=O)c5ccccc5C6=O)nn4)nn3)ccc21.
What is the InChIKey of 2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione?
The InChIKey is HRNDPDHRQJANMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N10O6/c65-49-37-7-1-4-10-40(37)52(68)46-19-31(13-16-43(46)49)22-62-28-34(55-58-62)25-61(26-35-29-63(59-56-35)23-32-14-17-44-47(20-32)53(69)41-11-5-2-8-38(41)50(44)66)27-36-30-64(60-57-36)24-33-15-18-45-48(21-33)54(70)42-12-6-3-9-39(42)51(45)67/h1-21,28-30H,22-27H2.
What are the key properties of 2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione?
2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione has a molecular weight of 920.95 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[bis[[1-[(9,10-dioxoanthracen-2-yl)methyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]anthracene-9,10-dione is sourced from PubChem (CID 71741078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).