13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione

C58H76N4O2 — CID 102494132

IUPAC13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione
SMILESCCCCCCCCc1c(CCCCCCCC)c2c3c(c(CCCCCCCC)c(CCCCCCCC)c4c3c1c(=O)n1c3ccccc3nc41)c(=O)n1c3ccccc3nc21
InChIInChI=1S/C58H76N4O2/c1-5-9-13-17-21-25-33-41-43(35-27-23-19-15-11-7-3)51-54-50(56-60-46-38-30-32-40-48(46)62(56)57(51)63)42(34-26-22-18-14-10-6-2)44(36-28-24-20-16-12-8-4)52-53(54)49(41)55-59-45-37-29-31-39-47(45)61(55)58(52)64/h29-32,37-40H,5-28,33-36H2,1-4H3
InChIKeyFQGILKGEZGJXFN-UHFFFAOYSA-N
MW861.27 g/mol
LogP15.96
Rot. Bonds28

About 13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione

13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione (PubChem CID 102494132) has the molecular formula C58H76N4O2 and a molecular weight of 861.27 g/mol. Its IUPAC name is 13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione.

Molecular Properties

Compound Name13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione
PubChem CID102494132
Molecular FormulaC58H76N4O2
Molecular Weight861.27 g/mol
Exact Mass860.60
IUPAC Name13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione
SMILESCCCCCCCCc1c(CCCCCCCC)c2c3c(c(CCCCCCCC)c(CCCCCCCC)c4c3c1c(=O)n1c3ccccc3nc41)c(=O)n1c3ccccc3nc21
InChIInChI=1S/C58H76N4O2/c1-5-9-13-17-21-25-33-41-43(35-27-23-19-15-11-7-3)51-54-50(56-60-46-38-30-32-40-48(46)62(56)57(51)63)42(34-26-22-18-14-10-6-2)44(36-28-24-20-16-12-8-4)52-53(54)49(41)55-59-45-37-29-31-39-47(45)61(55)58(52)64/h29-32,37-40H,5-28,33-36H2,1-4H3
InChIKeyFQGILKGEZGJXFN-UHFFFAOYSA-N
XLogP15.96
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.27
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione with MolForge

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Related Compounds

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CID 132556769
methane;propane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
CID 157101386
3,9-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione
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CID 24821367
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CID 90702606
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CID 21125027
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Frequently Asked Questions

What is the IUPAC name of 13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione?
The IUPAC name of 13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione (CID 102494132) is 13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione.
What is the SMILES notation for 13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione?
The canonical SMILES for 13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione is CCCCCCCCc1c(CCCCCCCC)c2c3c(c(CCCCCCCC)c(CCCCCCCC)c4c3c1c(=O)n1c3ccccc3nc41)c(=O)n1c3ccccc3nc21.
What is the InChIKey of 13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione?
The InChIKey is FQGILKGEZGJXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76N4O2/c1-5-9-13-17-21-25-33-41-43(35-27-23-19-15-11-7-3)51-54-50(56-60-46-38-30-32-40-48(46)62(56)57(51)63)42(34-26-22-18-14-10-6-2)44(36-28-24-20-16-12-8-4)52-53(54)49(41)55-59-45-37-29-31-39-47(45)61(55)58(52)64/h29-32,37-40H,5-28,33-36H2,1-4H3.
What are the key properties of 13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione?
13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione has a molecular weight of 861.27 g/mol, XLogP of 15.96, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione is sourced from PubChem (CID 102494132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).