6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C28H17N5O3 — CID 17026122

IUPAC6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESO=[N+]([O-])c1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccccc2)cc1
InChIInChI=1S/C28H17N5O3/c34-33(35)20-13-10-19(11-14-20)26-30-27-24-23(18-7-2-1-3-8-18)22-15-12-17-6-4-5-9-21(17)25(22)36-28(24)29-16-32(27)31-26/h1-16,23H
InChIKeyDINKWOFKNTZDBF-UHFFFAOYSA-N
MW471.48 g/mol
LogP6.14
Rot. Bonds3

About 6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 17026122) has the molecular formula C28H17N5O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
PubChem CID17026122
Molecular FormulaC28H17N5O3
Molecular Weight471.48 g/mol
Exact Mass471.13
IUPAC Name6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESO=[N+]([O-])c1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccccc2)cc1
InChIInChI=1S/C28H17N5O3/c34-33(35)20-13-10-19(11-14-20)26-30-27-24-23(18-7-2-1-3-8-18)22-15-12-17-6-4-5-9-21(17)25(22)36-28(24)29-16-32(27)31-26/h1-16,23H
InChIKeyDINKWOFKNTZDBF-UHFFFAOYSA-N
XLogP6.14
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The IUPAC name of 6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 17026122) is 6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.
What is the SMILES notation for 6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The canonical SMILES for 6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is O=[N+]([O-])c1ccc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccccc2)cc1.
What is the InChIKey of 6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The InChIKey is DINKWOFKNTZDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N5O3/c34-33(35)20-13-10-19(11-14-20)26-30-27-24-23(18-7-2-1-3-8-18)22-15-12-17-6-4-5-9-21(17)25(22)36-28(24)29-16-32(27)31-26/h1-16,23H.
What are the key properties of 6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 471.48 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 17026122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).