3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene

C31H23N3O2 — CID 15440931

IUPAC3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c2C2(c4ccccc4)CC(C3)c3ccccc32)cc1
InChIInChI=1S/C31H23N3O2/c35-34(36)25-17-15-21(16-18-25)30-29-28(33(32-30)24-11-5-2-6-12-24)19-22-20-31(29,23-9-3-1-4-10-23)27-14-8-7-13-26(22)27/h1-18,22H,19-20H2
InChIKeyRMYCMOLMPKXDSU-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.83
Rot. Bonds4

About 3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene

3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene (PubChem CID 15440931) has the molecular formula C31H23N3O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene
PubChem CID15440931
Molecular FormulaC31H23N3O2
Molecular Weight469.54 g/mol
Exact Mass469.18
IUPAC Name3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c2C2(c4ccccc4)CC(C3)c3ccccc32)cc1
InChIInChI=1S/C31H23N3O2/c35-34(36)25-17-15-21(16-18-25)30-29-28(33(32-30)24-11-5-2-6-12-24)19-22-20-31(29,23-9-3-1-4-10-23)27-14-8-7-13-26(22)27/h1-18,22H,19-20H2
InChIKeyRMYCMOLMPKXDSU-UHFFFAOYSA-N
XLogP6.83
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene?
The IUPAC name of 3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene (CID 15440931) is 3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene.
What is the SMILES notation for 3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene?
The canonical SMILES for 3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene is O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c2C2(c4ccccc4)CC(C3)c3ccccc32)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene?
The InChIKey is RMYCMOLMPKXDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O2/c35-34(36)25-17-15-21(16-18-25)30-29-28(33(32-30)24-11-5-2-6-12-24)19-22-20-31(29,23-9-3-1-4-10-23)27-14-8-7-13-26(22)27/h1-18,22H,19-20H2.
What are the key properties of 3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene?
3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene has a molecular weight of 469.54 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1,5-diphenyl-4,5-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene is sourced from PubChem (CID 15440931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).