alumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol

C56H39AlCl2N8O7S — CID 173353296

IUPACalumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol
SMILESO=S(=O)(Cl)Cl.OC1(Oc2ccccc2)C=CC=c2c1c1[nH]/c2=N\C2=NC(=Nc3[nH]c(c4cccc(Oc5ccccc5)c34)NC3=NC(=N1)c1cccc(Oc4ccccc4)c13)c1cccc(Oc3ccccc3)c12.[AlH3]
InChIInChI=1S/C56H36N8O5.Al.Cl2O2S.3H/c65-56(69-36-23-11-4-12-24-36)32-16-28-40-47(56)55-63-50-39-27-15-31-43(68-35-21-9-3-10-22-35)46(39)53(61-50)59-48-37-25-13-29-41(66-33-17-5-1-6-18-33)44(37)52(57-48)58-49-38-26-14-30-42(67-34-19-7-2-8-20-34)45(38)54(60-49)62-51(40)64-55;;1-5(2,3)4;;;/h1-32,57,65H,(H,59,61,63)(H,58,60,62,64);;;;;
InChIKeySLTIVSKWTICREC-UHFFFAOYSA-N
MW1065.93 g/mol
LogP10.39
Rot. Bonds8

About alumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol

alumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol (PubChem CID 173353296) has the molecular formula C56H39AlCl2N8O7S and a molecular weight of 1065.93 g/mol. Its IUPAC name is alumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol.

Molecular Properties

Compound Namealumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol
PubChem CID173353296
Molecular FormulaC56H39AlCl2N8O7S
Molecular Weight1065.93 g/mol
Exact Mass1064.19
IUPAC Namealumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol
SMILESO=S(=O)(Cl)Cl.OC1(Oc2ccccc2)C=CC=c2c1c1[nH]/c2=N\C2=NC(=Nc3[nH]c(c4cccc(Oc5ccccc5)c34)NC3=NC(=N1)c1cccc(Oc4ccccc4)c13)c1cccc(Oc3ccccc3)c12.[AlH3]
InChIInChI=1S/C56H36N8O5.Al.Cl2O2S.3H/c65-56(69-36-23-11-4-12-24-36)32-16-28-40-47(56)55-63-50-39-27-15-31-43(68-35-21-9-3-10-22-35)46(39)53(61-50)59-48-37-25-13-29-41(66-33-17-5-1-6-18-33)44(37)52(57-48)58-49-38-26-14-30-42(67-34-19-7-2-8-20-34)45(38)54(60-49)62-51(40)64-55;;1-5(2,3)4;;;/h1-32,57,65H,(H,59,61,63)(H,58,60,62,64);;;;;
InChIKeySLTIVSKWTICREC-UHFFFAOYSA-N
XLogP10.39
TPSA196.70 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.93
LogP ≤ 510.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze alumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of alumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol?
The IUPAC name of alumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol (CID 173353296) is alumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol.
What is the SMILES notation for alumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol?
The canonical SMILES for alumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol is O=S(=O)(Cl)Cl.OC1(Oc2ccccc2)C=CC=c2c1c1[nH]/c2=N\C2=NC(=Nc3[nH]c(c4cccc(Oc5ccccc5)c34)NC3=NC(=N1)c1cccc(Oc4ccccc4)c13)c1cccc(Oc3ccccc3)c12.[AlH3].
What is the InChIKey of alumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol?
The InChIKey is SLTIVSKWTICREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N8O5.Al.Cl2O2S.3H/c65-56(69-36-23-11-4-12-24-36)32-16-28-40-47(56)55-63-50-39-27-15-31-43(68-35-21-9-3-10-22-35)46(39)53(61-50)59-48-37-25-13-29-41(66-33-17-5-1-6-18-33)44(37)52(57-48)58-49-38-26-14-30-42(67-34-19-7-2-8-20-34)45(38)54(60-49)62-51(40)64-55;;1-5(2,3)4;;;/h1-32,57,65H,(H,59,61,63)(H,58,60,62,64);;;;;.
What are the key properties of alumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol?
alumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol has a molecular weight of 1065.93 g/mol, XLogP of 10.39, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol is sourced from PubChem (CID 173353296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).