(1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione

C52H40N2O6 — CID 46855393

IUPAC(1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione
SMILESO=C1[C@H]2Oc3ccccc3OC/C=C\COc3ccccc3O[C@@H]3C(=O)N(CCN1[C@@H]2c1c2ccccc2cc2ccccc12)[C@@H]3c1c2ccccc2cc2ccccc12
InChIInChI=1S/C52H40N2O6/c55-51-49-47(45-37-19-5-1-15-33(37)31-34-16-2-6-20-38(34)45)53(51)27-28-54-48(46-39-21-7-3-17-35(39)32-36-18-4-8-22-40(36)46)50(52(54)56)60-44-26-12-10-24-42(44)58-30-14-13-29-57-41-23-9-11-25-43(41)59-49/h1-26,31-32,47-50H,27-30H2/b14-13-/t47-,48-,49+,50+/m1/s1
InChIKeyABCWLSDEQKRHPF-FQDLMGTISA-N
MW788.90 g/mol
LogP9.99
Rot. Bonds2

About (1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione

(1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione (PubChem CID 46855393) has the molecular formula C52H40N2O6 and a molecular weight of 788.90 g/mol. Its IUPAC name is (1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione.

Molecular Properties

Compound Name(1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione
PubChem CID46855393
Molecular FormulaC52H40N2O6
Molecular Weight788.90 g/mol
Exact Mass788.29
IUPAC Name(1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione
SMILESO=C1[C@H]2Oc3ccccc3OC/C=C\COc3ccccc3O[C@@H]3C(=O)N(CCN1[C@@H]2c1c2ccccc2cc2ccccc12)[C@@H]3c1c2ccccc2cc2ccccc12
InChIInChI=1S/C52H40N2O6/c55-51-49-47(45-37-19-5-1-15-33(37)31-34-16-2-6-20-38(34)45)53(51)27-28-54-48(46-39-21-7-3-17-35(39)32-36-18-4-8-22-40(36)46)50(52(54)56)60-44-26-12-10-24-42(44)58-30-14-13-29-57-41-23-9-11-25-43(41)59-49/h1-26,31-32,47-50H,27-30H2/b14-13-/t47-,48-,49+,50+/m1/s1
InChIKeyABCWLSDEQKRHPF-FQDLMGTISA-N
XLogP9.99
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.90
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione?
The IUPAC name of (1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione (CID 46855393) is (1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione.
What is the SMILES notation for (1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione?
The canonical SMILES for (1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione is O=C1[C@H]2Oc3ccccc3OC/C=C\COc3ccccc3O[C@@H]3C(=O)N(CCN1[C@@H]2c1c2ccccc2cc2ccccc12)[C@@H]3c1c2ccccc2cc2ccccc12.
What is the InChIKey of (1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione?
The InChIKey is ABCWLSDEQKRHPF-FQDLMGTISA-N. The full InChI is InChI=1S/C52H40N2O6/c55-51-49-47(45-37-19-5-1-15-33(37)31-34-16-2-6-20-38(34)45)53(51)27-28-54-48(46-39-21-7-3-17-35(39)32-36-18-4-8-22-40(36)46)50(52(54)56)60-44-26-12-10-24-42(44)58-30-14-13-29-57-41-23-9-11-25-43(41)59-49/h1-26,31-32,47-50H,27-30H2/b14-13-/t47-,48-,49+,50+/m1/s1.
What are the key properties of (1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione?
(1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione has a molecular weight of 788.90 g/mol, XLogP of 9.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11E,22S,29R,30R)-29,30-di(anthracen-9-yl)-2,9,14,21-tetraoxa-24,27-diazapentacyclo[25.1.1.122,24.03,8.015,20]triaconta-3,5,7,11,15,17,19-heptaene-23,28-dione is sourced from PubChem (CID 46855393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).