11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C54H28N4O8 — CID 129313301

IUPAC11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCN1C(=O)c2ccc3c4ccc5c6c(cc(/C=C/c7cc8c9c(ccc%10c%11ccc%12c%13c(ccc(c7c9%10)c%13%11)C(=O)N(C)C%12=O)C(=O)N(C)C8=O)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C)C5=O
InChIInChI=1S/C54H28N4O8/c1-55-47(59)29-13-7-23-25-9-15-33-43-35(53(65)57(3)51(33)63)19-21(37(45(25)43)27-11-17-31(49(55)61)41(29)39(23)27)5-6-22-20-36-44-34(52(64)58(4)54(36)66)16-10-26-24-8-14-30-42-32(50(62)56(2)48(30)60)18-12-28(40(24)42)38(22)46(26)44/h5-20H,1-4H3/b6-5+
InChIKeyDRQLCTPBOLJVAM-AATRIKPKSA-N
MW860.84 g/mol
LogP8.86
Rot. Bonds2

About 11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 129313301) has the molecular formula C54H28N4O8 and a molecular weight of 860.84 g/mol. Its IUPAC name is 11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID129313301
Molecular FormulaC54H28N4O8
Molecular Weight860.84 g/mol
Exact Mass860.19
IUPAC Name11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCN1C(=O)c2ccc3c4ccc5c6c(cc(/C=C/c7cc8c9c(ccc%10c%11ccc%12c%13c(ccc(c7c9%10)c%13%11)C(=O)N(C)C%12=O)C(=O)N(C)C8=O)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C)C5=O
InChIInChI=1S/C54H28N4O8/c1-55-47(59)29-13-7-23-25-9-15-33-43-35(53(65)57(3)51(33)63)19-21(37(45(25)43)27-11-17-31(49(55)61)41(29)39(23)27)5-6-22-20-36-44-34(52(64)58(4)54(36)66)16-10-26-24-8-14-30-42-32(50(62)56(2)48(30)60)18-12-28(40(24)42)38(22)46(26)44/h5-20H,1-4H3/b6-5+
InChIKeyDRQLCTPBOLJVAM-AATRIKPKSA-N
XLogP8.86
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.84
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 129313301) is 11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CN1C(=O)c2ccc3c4ccc5c6c(cc(/C=C/c7cc8c9c(ccc%10c%11ccc%12c%13c(ccc(c7c9%10)c%13%11)C(=O)N(C)C%12=O)C(=O)N(C)C8=O)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C)C5=O.
What is the InChIKey of 11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is DRQLCTPBOLJVAM-AATRIKPKSA-N. The full InChI is InChI=1S/C54H28N4O8/c1-55-47(59)29-13-7-23-25-9-15-33-43-35(53(65)57(3)51(33)63)19-21(37(45(25)43)27-11-17-31(49(55)61)41(29)39(23)27)5-6-22-20-36-44-34(52(64)58(4)54(36)66)16-10-26-24-8-14-30-42-32(50(62)56(2)48(30)60)18-12-28(40(24)42)38(22)46(26)44/h5-20H,1-4H3/b6-5+.
What are the key properties of 11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 860.84 g/mol, XLogP of 8.86, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(E)-2-(7,18-dimethyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl)ethenyl]-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 129313301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).