tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate

C66H39N3O12 — CID 177491985

IUPACtris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate
SMILESO=C(COC(=O)c1cc(C(=O)OCC(=O)Nc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc(C(=O)OCC(=O)Nc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)c1)Nc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C66H39N3O12/c70-55(67-52-25-22-40-37-10-1-4-13-43(37)61(73)49-19-7-16-46(52)58(40)49)31-79-64(76)34-28-35(65(77)80-32-56(71)68-53-26-23-41-38-11-2-5-14-44(38)62(74)50-20-8-17-47(53)59(41)50)30-36(29-34)66(78)81-33-57(72)69-54-27-24-42-39-12-3-6-15-45(39)63(75)51-21-9-18-48(54)60(42)51/h1-30H,31-33H2,(H,67,70)(H,68,71)(H,69,72)
InChIKeyMDDOPTWSCKKZGH-UHFFFAOYSA-N
MW1066.05 g/mol
LogP11.17
Rot. Bonds12

About tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate

tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate (PubChem CID 177491985) has the molecular formula C66H39N3O12 and a molecular weight of 1066.05 g/mol. Its IUPAC name is tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate
PubChem CID177491985
Molecular FormulaC66H39N3O12
Molecular Weight1066.05 g/mol
Exact Mass1065.25
IUPAC Nametris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate
SMILESO=C(COC(=O)c1cc(C(=O)OCC(=O)Nc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc(C(=O)OCC(=O)Nc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)c1)Nc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C66H39N3O12/c70-55(67-52-25-22-40-37-10-1-4-13-43(37)61(73)49-19-7-16-46(52)58(40)49)31-79-64(76)34-28-35(65(77)80-32-56(71)68-53-26-23-41-38-11-2-5-14-44(38)62(74)50-20-8-17-47(53)59(41)50)30-36(29-34)66(78)81-33-57(72)69-54-27-24-42-39-12-3-6-15-45(39)63(75)51-21-9-18-48(54)60(42)51/h1-30H,31-33H2,(H,67,70)(H,68,71)(H,69,72)
InChIKeyMDDOPTWSCKKZGH-UHFFFAOYSA-N
XLogP11.17
TPSA217.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.05
LogP ≤ 511.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate with MolForge

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Related Compounds

N-(7-oxobenzo[a]phenalen-3-yl)-2-pyridin-1-ium-1-ylacetamide
CID 101406375
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate
CID 3678328
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 3592243
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871910
3-(2-hydroxyethylamino)benzo[b]phenalen-7-one
CID 12007934
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4855145
[(7-oxobenzo[a]phenalen-3-yl)amino] hydrogen sulfate
CID 154699784
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799825
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4692428
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3683273
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-chlorobenzoate
CID 2629383
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 18077291

Frequently Asked Questions

What is the IUPAC name of tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate?
The IUPAC name of tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate (CID 177491985) is tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate is O=C(COC(=O)c1cc(C(=O)OCC(=O)Nc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc(C(=O)OCC(=O)Nc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)c1)Nc1ccc2c3c(cccc13)C(=O)c1ccccc1-2.
What is the InChIKey of tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate?
The InChIKey is MDDOPTWSCKKZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39N3O12/c70-55(67-52-25-22-40-37-10-1-4-13-43(37)61(73)49-19-7-16-46(52)58(40)49)31-79-64(76)34-28-35(65(77)80-32-56(71)68-53-26-23-41-38-11-2-5-14-44(38)62(74)50-20-8-17-47(53)59(41)50)30-36(29-34)66(78)81-33-57(72)69-54-27-24-42-39-12-3-6-15-45(39)63(75)51-21-9-18-48(54)60(42)51/h1-30H,31-33H2,(H,67,70)(H,68,71)(H,69,72).
What are the key properties of tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate?
tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate has a molecular weight of 1066.05 g/mol, XLogP of 11.17, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 177491985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).