tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate

C54H84N4O8 — CID 122418717

IUPACtetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate
SMILESCC1(C)CCC(OC(=O)c2cc3cc(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c(C(=O)OC4CCC(C)(C)NC(C)(C)C4)cc3cc2C(=O)OC2CCC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C54H84N4O8/c1-47(2)21-17-35(29-51(9,10)55-47)63-43(59)39-25-33-27-41(45(61)65-37-19-23-49(5,6)57-53(13,14)31-37)42(46(62)66-38-20-24-50(7,8)58-54(15,16)32-38)28-34(33)26-40(39)44(60)64-36-18-22-48(3,4)56-52(11,12)30-36/h25-28,35-38,55-58H,17-24,29-32H2,1-16H3
InChIKeyFJCOTMVOXOUUCK-UHFFFAOYSA-N
MW917.29 g/mol
LogP10.26
Rot. Bonds8

About tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate

tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate (PubChem CID 122418717) has the molecular formula C54H84N4O8 and a molecular weight of 917.29 g/mol. Its IUPAC name is tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate
PubChem CID122418717
Molecular FormulaC54H84N4O8
Molecular Weight917.29 g/mol
Exact Mass916.63
IUPAC Nametetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate
SMILESCC1(C)CCC(OC(=O)c2cc3cc(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c(C(=O)OC4CCC(C)(C)NC(C)(C)C4)cc3cc2C(=O)OC2CCC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C54H84N4O8/c1-47(2)21-17-35(29-51(9,10)55-47)63-43(59)39-25-33-27-41(45(61)65-37-19-23-49(5,6)57-53(13,14)31-37)42(46(62)66-38-20-24-50(7,8)58-54(15,16)32-38)28-34(33)26-40(39)44(60)64-36-18-22-48(3,4)56-52(11,12)30-36/h25-28,35-38,55-58H,17-24,29-32H2,1-16H3
InChIKeyFJCOTMVOXOUUCK-UHFFFAOYSA-N
XLogP10.26
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.29
LogP ≤ 510.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate?
The IUPAC name of tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate (CID 122418717) is tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate.
What is the SMILES notation for tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate?
The canonical SMILES for tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate is CC1(C)CCC(OC(=O)c2cc3cc(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c(C(=O)OC4CCC(C)(C)NC(C)(C)C4)cc3cc2C(=O)OC2CCC(C)(C)NC(C)(C)C2)CC(C)(C)N1.
What is the InChIKey of tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate?
The InChIKey is FJCOTMVOXOUUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84N4O8/c1-47(2)21-17-35(29-51(9,10)55-47)63-43(59)39-25-33-27-41(45(61)65-37-19-23-49(5,6)57-53(13,14)31-37)42(46(62)66-38-20-24-50(7,8)58-54(15,16)32-38)28-34(33)26-40(39)44(60)64-36-18-22-48(3,4)56-52(11,12)30-36/h25-28,35-38,55-58H,17-24,29-32H2,1-16H3.
What are the key properties of tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate?
tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate has a molecular weight of 917.29 g/mol, XLogP of 10.26, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate is sourced from PubChem (CID 122418717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).