12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene

C45H51N7O7 — CID 101204321

IUPAC12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene
SMILESO=[N+]([O-])c1ccc(N2CCN3CCNCc4ccccc4OCCN(CCOc4ccccc4C2)CCOc2ccccc2CN(c2ccc([N+](=O)[O-])cc2)CC3)cc1
InChIInChI=1S/C45H51N7O7/c53-51(54)41-17-13-39(14-18-41)49-25-23-47-22-21-46-33-36-7-1-4-10-43(36)57-30-27-48(28-31-58-44-11-5-2-8-37(44)34-49)29-32-59-45-12-6-3-9-38(45)35-50(26-24-47)40-15-19-42(20-16-40)52(55)56/h1-20,46H,21-35H2
InChIKeyAGNAECWPKKFQMA-UHFFFAOYSA-N
MW801.95 g/mol
LogP6.77
Rot. Bonds4

About 12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene

12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene (PubChem CID 101204321) has the molecular formula C45H51N7O7 and a molecular weight of 801.95 g/mol. Its IUPAC name is 12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene.

Molecular Properties

Compound Name12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene
PubChem CID101204321
Molecular FormulaC45H51N7O7
Molecular Weight801.95 g/mol
Exact Mass801.38
IUPAC Name12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene
SMILESO=[N+]([O-])c1ccc(N2CCN3CCNCc4ccccc4OCCN(CCOc4ccccc4C2)CCOc2ccccc2CN(c2ccc([N+](=O)[O-])cc2)CC3)cc1
InChIInChI=1S/C45H51N7O7/c53-51(54)41-17-13-39(14-18-41)49-25-23-47-22-21-46-33-36-7-1-4-10-43(36)57-30-27-48(28-31-58-44-11-5-2-8-37(44)34-49)29-32-59-45-12-6-3-9-38(45)35-50(26-24-47)40-15-19-42(20-16-40)52(55)56/h1-20,46H,21-35H2
InChIKeyAGNAECWPKKFQMA-UHFFFAOYSA-N
XLogP6.77
TPSA138.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.95
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene?
The IUPAC name of 12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene (CID 101204321) is 12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene.
What is the SMILES notation for 12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene?
The canonical SMILES for 12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene is O=[N+]([O-])c1ccc(N2CCN3CCNCc4ccccc4OCCN(CCOc4ccccc4C2)CCOc2ccccc2CN(c2ccc([N+](=O)[O-])cc2)CC3)cc1.
What is the InChIKey of 12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene?
The InChIKey is AGNAECWPKKFQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N7O7/c53-51(54)41-17-13-39(14-18-41)49-25-23-47-22-21-46-33-36-7-1-4-10-43(36)57-30-27-48(28-31-58-44-11-5-2-8-37(44)34-49)29-32-59-45-12-6-3-9-38(45)35-50(26-24-47)40-15-19-42(20-16-40)52(55)56/h1-20,46H,21-35H2.
What are the key properties of 12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene?
12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene has a molecular weight of 801.95 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12,18-bis(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene is sourced from PubChem (CID 101204321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).