6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone

C40H16N4O8 — CID 11981957

IUPAC6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone
SMILESO=C1c2ccc3c4c5ccc(c24)C(=O)N1CC#CC#CCN1C(=O)c2ccc4c6c(ccc(c26)C1=O)C(=O)N(CC#CC#CCN(C3=O)C5=O)C4=O
InChIInChI=1S/C40H16N4O8/c45-33-21-9-11-25-31-26-12-10-22(29(21)31)34(46)41(33)17-5-1-2-6-18-42-35(47)23-13-15-27-32-28(16-14-24(30(23)32)36(42)48)40(52)44(39(27)51)20-8-4-3-7-19-43(37(25)49)38(26)50/h9-16H,17-20H2
InChIKeyGBMMKABZLCCVMR-UHFFFAOYSA-N
MW680.59 g/mol
LogP2.10
Rot. Bonds

About 6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone

6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone (PubChem CID 11981957) has the molecular formula C40H16N4O8 and a molecular weight of 680.59 g/mol. Its IUPAC name is 6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone.

Molecular Properties

Compound Name6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone
PubChem CID11981957
Molecular FormulaC40H16N4O8
Molecular Weight680.59 g/mol
Exact Mass680.10
IUPAC Name6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone
SMILESO=C1c2ccc3c4c5ccc(c24)C(=O)N1CC#CC#CCN1C(=O)c2ccc4c6c(ccc(c26)C1=O)C(=O)N(CC#CC#CCN(C3=O)C5=O)C4=O
InChIInChI=1S/C40H16N4O8/c45-33-21-9-11-25-31-26-12-10-22(29(21)31)34(46)41(33)17-5-1-2-6-18-42-35(47)23-13-15-27-32-28(16-14-24(30(23)32)36(42)48)40(52)44(39(27)51)20-8-4-3-7-19-43(37(25)49)38(26)50/h9-16H,17-20H2
InChIKeyGBMMKABZLCCVMR-UHFFFAOYSA-N
XLogP2.10
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.59
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone?
The IUPAC name of 6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone (CID 11981957) is 6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone.
What is the SMILES notation for 6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone?
The canonical SMILES for 6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone is O=C1c2ccc3c4c5ccc(c24)C(=O)N1CC#CC#CCN1C(=O)c2ccc4c6c(ccc(c26)C1=O)C(=O)N(CC#CC#CCN(C3=O)C5=O)C4=O.
What is the InChIKey of 6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone?
The InChIKey is GBMMKABZLCCVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H16N4O8/c45-33-21-9-11-25-31-26-12-10-22(29(21)31)34(46)41(33)17-5-1-2-6-18-42-35(47)23-13-15-27-32-28(16-14-24(30(23)32)36(42)48)40(52)44(39(27)51)20-8-4-3-7-19-43(37(25)49)38(26)50/h9-16H,17-20H2.
What are the key properties of 6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone?
6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone has a molecular weight of 680.59 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13,26,33-tetrazanonacyclo[31.7.1.16,38.113,21.118,26.04,39.015,20.019,24.035,40]tetratetraconta-1(40),2,4(39),15(20),16,18,21,23,35,37-decaen-8,10,28,30-tetrayne-5,14,25,34,41,42,43,44-octone is sourced from PubChem (CID 11981957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).