(34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile

C80H104N10O7 — CID 11535508

IUPAC(34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile
SMILESCCCCC(CC)Oc1cc2c(cc1OC(CC)CCCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(OC(CC)CCCC)c(OC(CC)CCCC)cc41)c1cc(OC(CC)CCCC)c(OC(CC)CCCC)cc31)-c1cc3c(cc1-2)[C@H]1O[C@@H]3C(C#N)C1C#N
InChIInChI=1S/C80H104N10O7/c1-13-25-31-47(19-7)91-65-39-57-59(41-67(65)93-49(21-9)33-27-15-3)77-86-75(57)84-73-55-37-53-54(72-64(46-82)63(45-81)71(53)97-72)38-56(55)74(83-73)85-76-58-40-66(92-48(20-8)32-26-14-2)68(94-50(22-10)34-28-16-4)42-60(58)78(87-76)89-80-62-44-70(96-52(24-12)36-30-18-6)69(43-61(62)79(88-77)90-80)95-51(23-11)35-29-17-5/h37-44,47-52,63-64,71-72H,13-36H2,1-12H3,(H2,83,84,85,86,87,88,89,90)/t47?,48?,49?,50?,51?,52?,63?,64?,71-,72+
InChIKeyRARZJMAHAINDKZ-TXWYBLCWSA-N
MW1317.77 g/mol
LogP21.36
Rot. Bonds36

About (34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile

(34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile (PubChem CID 11535508) has the molecular formula C80H104N10O7 and a molecular weight of 1317.77 g/mol. Its IUPAC name is (34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile.

Molecular Properties

Compound Name(34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile
PubChem CID11535508
Molecular FormulaC80H104N10O7
Molecular Weight1317.77 g/mol
Exact Mass1316.81
IUPAC Name(34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile
SMILESCCCCC(CC)Oc1cc2c(cc1OC(CC)CCCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(OC(CC)CCCC)c(OC(CC)CCCC)cc41)c1cc(OC(CC)CCCC)c(OC(CC)CCCC)cc31)-c1cc3c(cc1-2)[C@H]1O[C@@H]3C(C#N)C1C#N
InChIInChI=1S/C80H104N10O7/c1-13-25-31-47(19-7)91-65-39-57-59(41-67(65)93-49(21-9)33-27-15-3)77-86-75(57)84-73-55-37-53-54(72-64(46-82)63(45-81)71(53)97-72)38-56(55)74(83-73)85-76-58-40-66(92-48(20-8)32-26-14-2)68(94-50(22-10)34-28-16-4)42-60(58)78(87-76)89-80-62-44-70(96-52(24-12)36-30-18-6)69(43-61(62)79(88-77)90-80)95-51(23-11)35-29-17-5/h37-44,47-52,63-64,71-72H,13-36H2,1-12H3,(H2,83,84,85,86,87,88,89,90)/t47?,48?,49?,50?,51?,52?,63?,64?,71-,72+
InChIKeyRARZJMAHAINDKZ-TXWYBLCWSA-N
XLogP21.36
TPSA221.11 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.77
LogP ≤ 521.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze (34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile?
The IUPAC name of (34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile (CID 11535508) is (34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile.
What is the SMILES notation for (34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile?
The canonical SMILES for (34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile is CCCCC(CC)Oc1cc2c(cc1OC(CC)CCCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(OC(CC)CCCC)c(OC(CC)CCCC)cc41)c1cc(OC(CC)CCCC)c(OC(CC)CCCC)cc31)-c1cc3c(cc1-2)[C@H]1O[C@@H]3C(C#N)C1C#N.
What is the InChIKey of (34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile?
The InChIKey is RARZJMAHAINDKZ-TXWYBLCWSA-N. The full InChI is InChI=1S/C80H104N10O7/c1-13-25-31-47(19-7)91-65-39-57-59(41-67(65)93-49(21-9)33-27-15-3)77-86-75(57)84-73-55-37-53-54(72-64(46-82)63(45-81)71(53)97-72)38-56(55)74(83-73)85-76-58-40-66(92-48(20-8)32-26-14-2)68(94-50(22-10)34-28-16-4)42-60(58)78(87-76)89-80-62-44-70(96-52(24-12)36-30-18-6)69(43-61(62)79(88-77)90-80)95-51(23-11)35-29-17-5/h37-44,47-52,63-64,71-72H,13-36H2,1-12H3,(H2,83,84,85,86,87,88,89,90)/t47?,48?,49?,50?,51?,52?,63?,64?,71-,72+.
What are the key properties of (34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile?
(34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile has a molecular weight of 1317.77 g/mol, XLogP of 21.36, 36 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),39-nonadecaene-35,36-dicarbonitrile is sourced from PubChem (CID 11535508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).