6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne

C74H78N2O4 — CID 56930420

IUPAC6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne
SMILESCCCCCCOCc1cc2c#cc3cc(COCCCCCC)cc(c#cc4cccc(c#cc5cc(COCCCCCC)cc(c#cc6cc(COCCCCCC)cc(c#cc7cccc(c#cc(c1)c2)n7)c6)c5)n4)c3
InChIInChI=1S/C74H78N2O4/c1-5-9-13-17-39-77-55-67-47-59-27-28-60-44-64(52-68(48-60)56-78-40-18-14-10-6-2)32-37-73-25-22-26-74(76-73)38-34-66-46-62(50-70(54-66)58-80-42-20-16-12-8-4)30-29-61-45-65(53-69(49-61)57-79-41-19-15-11-7-3)33-36-72-24-21-23-71(75-72)35-31-63(43-59)51-67/h21-26,43-54H,5-20,39-42,55-58H2,1-4H3
InChIKeyZHDSMVZMUJGCBQ-UHFFFAOYSA-N
MW1059.45 g/mol
LogP18.45
Rot. Bonds28

About 6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne

6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne (PubChem CID 56930420) has the molecular formula C74H78N2O4 and a molecular weight of 1059.45 g/mol. Its IUPAC name is 6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne.

Molecular Properties

Compound Name6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne
PubChem CID56930420
Molecular FormulaC74H78N2O4
Molecular Weight1059.45 g/mol
Exact Mass1058.60
IUPAC Name6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne
SMILESCCCCCCOCc1cc2c#cc3cc(COCCCCCC)cc(c#cc4cccc(c#cc5cc(COCCCCCC)cc(c#cc6cc(COCCCCCC)cc(c#cc7cccc(c#cc(c1)c2)n7)c6)c5)n4)c3
InChIInChI=1S/C74H78N2O4/c1-5-9-13-17-39-77-55-67-47-59-27-28-60-44-64(52-68(48-60)56-78-40-18-14-10-6-2)32-37-73-25-22-26-74(76-73)38-34-66-46-62(50-70(54-66)58-80-42-20-16-12-8-4)30-29-61-45-65(53-69(49-61)57-79-41-19-15-11-7-3)33-36-72-24-21-23-71(75-72)35-31-63(43-59)51-67/h21-26,43-54H,5-20,39-42,55-58H2,1-4H3
InChIKeyZHDSMVZMUJGCBQ-UHFFFAOYSA-N
XLogP18.45
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.45
LogP ≤ 518.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne?
The IUPAC name of 6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne (CID 56930420) is 6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne.
What is the SMILES notation for 6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne?
The canonical SMILES for 6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne is CCCCCCOCc1cc2c#cc3cc(COCCCCCC)cc(c#cc4cccc(c#cc5cc(COCCCCCC)cc(c#cc6cc(COCCCCCC)cc(c#cc7cccc(c#cc(c1)c2)n7)c6)c5)n4)c3.
What is the InChIKey of 6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne?
The InChIKey is ZHDSMVZMUJGCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H78N2O4/c1-5-9-13-17-39-77-55-67-47-59-27-28-60-44-64(52-68(48-60)56-78-40-18-14-10-6-2)32-37-73-25-22-26-74(76-73)38-34-66-46-62(50-70(54-66)58-80-42-20-16-12-8-4)30-29-61-45-65(53-69(49-61)57-79-41-19-15-11-7-3)33-36-72-24-21-23-71(75-72)35-31-63(43-59)51-67/h21-26,43-54H,5-20,39-42,55-58H2,1-4H3.
What are the key properties of 6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne?
6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne has a molecular weight of 1059.45 g/mol, XLogP of 18.45, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13,27,34-tetrakis(hexoxymethyl)-43,46-diazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11,13,15(47),18(46),19,21,25(45),26,28,32,34,36(44),39,41-octadecaen-2,9,16,23,30,37-hexayne is sourced from PubChem (CID 56930420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).