14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene

C96H104N4O12 — CID 139194649

IUPAC14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene
SMILESCCCCCCOc1cc2cc(OCCCCCC)c3cc2cc1Cn1c(=O)c2cc4c(=O)n(c(=O)c4cc2c1=O)Cc1cc2cc(c(OCCCCCC)cc2cc1OCCCCCC)Cn1c(=O)c2cc4c(=O)n(c(=O)c4cc2c1=O)C3.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C68H72N4O12.4C7H8/c1-5-9-13-17-21-81-57-29-43-30-58(82-22-18-14-10-6-2)46-26-41(43)25-45(57)37-69-61(73)49-33-51-52(34-50(49)62(69)74)64(76)71(63(51)75)39-47-27-42-28-48(60(84-24-20-16-12-8-4)32-44(42)31-59(47)83-23-19-15-11-7-3)40-72-67(79)55-35-53-54(36-56(55)68(72)80)66(78)70(38-46)65(53)77;4*1-7-5-3-2-4-6-7/h25-36H,5-24,37-40H2,1-4H3;4*2-6H,1H3
InChIKeyFXAMCBGQICTHAT-UHFFFAOYSA-N
MW1505.90 g/mol
LogP18.77
Rot. Bonds24

About 14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene

14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene (PubChem CID 139194649) has the molecular formula C96H104N4O12 and a molecular weight of 1505.90 g/mol. Its IUPAC name is 14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene.

Molecular Properties

Compound Name14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene
PubChem CID139194649
Molecular FormulaC96H104N4O12
Molecular Weight1505.90 g/mol
Exact Mass1504.77
IUPAC Name14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene
SMILESCCCCCCOc1cc2cc(OCCCCCC)c3cc2cc1Cn1c(=O)c2cc4c(=O)n(c(=O)c4cc2c1=O)Cc1cc2cc(c(OCCCCCC)cc2cc1OCCCCCC)Cn1c(=O)c2cc4c(=O)n(c(=O)c4cc2c1=O)C3.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C68H72N4O12.4C7H8/c1-5-9-13-17-21-81-57-29-43-30-58(82-22-18-14-10-6-2)46-26-41(43)25-45(57)37-69-61(73)49-33-51-52(34-50(49)62(69)74)64(76)71(63(51)75)39-47-27-42-28-48(60(84-24-20-16-12-8-4)32-44(42)31-59(47)83-23-19-15-11-7-3)40-72-67(79)55-35-53-54(36-56(55)68(72)80)66(78)70(38-46)65(53)77;4*1-7-5-3-2-4-6-7/h25-36H,5-24,37-40H2,1-4H3;4*2-6H,1H3
InChIKeyFXAMCBGQICTHAT-UHFFFAOYSA-N
XLogP18.77
TPSA193.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.90
LogP ≤ 518.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene with MolForge

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Related Compounds

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4,9,14,19,24-pentaoctoxy-26,28,30,32,34-pentakis(phenylmethoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8,10,13,15,18,20,23,26,28,30,32,34-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene?
The IUPAC name of 14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene (CID 139194649) is 14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene.
What is the SMILES notation for 14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene?
The canonical SMILES for 14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene is CCCCCCOc1cc2cc(OCCCCCC)c3cc2cc1Cn1c(=O)c2cc4c(=O)n(c(=O)c4cc2c1=O)Cc1cc2cc(c(OCCCCCC)cc2cc1OCCCCCC)Cn1c(=O)c2cc4c(=O)n(c(=O)c4cc2c1=O)C3.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene?
The InChIKey is FXAMCBGQICTHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H72N4O12.4C7H8/c1-5-9-13-17-21-81-57-29-43-30-58(82-22-18-14-10-6-2)46-26-41(43)25-45(57)37-69-61(73)49-33-51-52(34-50(49)62(69)74)64(76)71(63(51)75)39-47-27-42-28-48(60(84-24-20-16-12-8-4)32-44(42)31-59(47)83-23-19-15-11-7-3)40-72-67(79)55-35-53-54(36-56(55)68(72)80)66(78)70(38-46)65(53)77;4*1-7-5-3-2-4-6-7/h25-36H,5-24,37-40H2,1-4H3;4*2-6H,1H3.
What are the key properties of 14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene?
14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene has a molecular weight of 1505.90 g/mol, XLogP of 18.77, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 14,18,32,36-tetrahexoxy-3,11,21,29-tetrazaundecacyclo[29.5.3.313,19.13,6.15,9.18,11.121,24.123,27.126,29.034,38.016,44]octatetraconta-1(37),5(47),6,8,13(45),14,16,18,23,25,27(41),31,33,35,38,43-hexadecaene-4,10,22,28,40,42,46,48-octone;toluene is sourced from PubChem (CID 139194649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).