40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol

C54H46N4O11 — CID 139246958

IUPAC40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol
SMILESO=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)COCCOCCOc2c(-c4ccccc4)cc4ccccc4c2-c2c(c(-c4ccccc4)cc4ccccc24)OCCOCCOC3)c([N+](=O)[O-])c1
InChIInChI=1S/C54H46N4O11/c59-52-40-29-42(55-56-48-20-19-43(57(60)61)33-49(48)58(62)63)30-41(52)35-67-24-22-65-26-28-69-54-47(37-13-5-2-6-14-37)32-39-16-8-10-18-45(39)51(54)50-44-17-9-7-15-38(44)31-46(36-11-3-1-4-12-36)53(50)68-27-25-64-21-23-66-34-40/h1-20,29-33,59H,21-28,34-35H2/b56-55+
InChIKeyKDNBQQRJJPTNEY-WCNVQLFYSA-N
MW926.98 g/mol
LogP12.47
Rot. Bonds6

About 40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol

40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol (PubChem CID 139246958) has the molecular formula C54H46N4O11 and a molecular weight of 926.98 g/mol. Its IUPAC name is 40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol.

Molecular Properties

Compound Name40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol
PubChem CID139246958
Molecular FormulaC54H46N4O11
Molecular Weight926.98 g/mol
Exact Mass926.32
IUPAC Name40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol
SMILESO=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)COCCOCCOc2c(-c4ccccc4)cc4ccccc4c2-c2c(c(-c4ccccc4)cc4ccccc24)OCCOCCOC3)c([N+](=O)[O-])c1
InChIInChI=1S/C54H46N4O11/c59-52-40-29-42(55-56-48-20-19-43(57(60)61)33-49(48)58(62)63)30-41(52)35-67-24-22-65-26-28-69-54-47(37-13-5-2-6-14-37)32-39-16-8-10-18-45(39)51(54)50-44-17-9-7-15-38(44)31-46(36-11-3-1-4-12-36)53(50)68-27-25-64-21-23-66-34-40/h1-20,29-33,59H,21-28,34-35H2/b56-55+
InChIKeyKDNBQQRJJPTNEY-WCNVQLFYSA-N
XLogP12.47
TPSA186.61 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.98
LogP ≤ 512.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol?
The IUPAC name of 40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol (CID 139246958) is 40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol.
What is the SMILES notation for 40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol?
The canonical SMILES for 40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol is O=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)COCCOCCOc2c(-c4ccccc4)cc4ccccc4c2-c2c(c(-c4ccccc4)cc4ccccc24)OCCOCCOC3)c([N+](=O)[O-])c1.
What is the InChIKey of 40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol?
The InChIKey is KDNBQQRJJPTNEY-WCNVQLFYSA-N. The full InChI is InChI=1S/C54H46N4O11/c59-52-40-29-42(55-56-48-20-19-43(57(60)61)33-49(48)58(62)63)30-41(52)35-67-24-22-65-26-28-69-54-47(37-13-5-2-6-14-37)32-39-16-8-10-18-45(39)51(54)50-44-17-9-7-15-38(44)31-46(36-11-3-1-4-12-36)53(50)68-27-25-64-21-23-66-34-40/h1-20,29-33,59H,21-28,34-35H2/b56-55+.
What are the key properties of 40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol?
40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol has a molecular weight of 926.98 g/mol, XLogP of 12.47, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol is sourced from PubChem (CID 139246958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).