14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one

C26H12Br2N6O5 — CID 46227296

IUPAC14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one
SMILESO=c1c2cc(Br)cc(Br)c2nc2c3c(-c4ccc([N+](=O)[O-])cc4)cc(-c4ccc([N+](=O)[O-])cc4)nc3ncn12
InChIInChI=1S/C26H12Br2N6O5/c27-15-9-19-23(20(28)10-15)31-25-22-18(13-1-5-16(6-2-13)33(36)37)11-21(14-3-7-17(8-4-14)34(38)39)30-24(22)29-12-32(25)26(19)35/h1-12H
InChIKeyFEBZDCBKEUAYJN-UHFFFAOYSA-N
MW648.23 g/mol
LogP6.47
Rot. Bonds4

About 14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one

14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one (PubChem CID 46227296) has the molecular formula C26H12Br2N6O5 and a molecular weight of 648.23 g/mol. Its IUPAC name is 14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one.

Molecular Properties

Compound Name14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one
PubChem CID46227296
Molecular FormulaC26H12Br2N6O5
Molecular Weight648.23 g/mol
Exact Mass645.92
IUPAC Name14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one
SMILESO=c1c2cc(Br)cc(Br)c2nc2c3c(-c4ccc([N+](=O)[O-])cc4)cc(-c4ccc([N+](=O)[O-])cc4)nc3ncn12
InChIInChI=1S/C26H12Br2N6O5/c27-15-9-19-23(20(28)10-15)31-25-22-18(13-1-5-16(6-2-13)33(36)37)11-21(14-3-7-17(8-4-14)34(38)39)30-24(22)29-12-32(25)26(19)35/h1-12H
InChIKeyFEBZDCBKEUAYJN-UHFFFAOYSA-N
XLogP6.47
TPSA146.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.23
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one?
The IUPAC name of 14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one (CID 46227296) is 14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one.
What is the SMILES notation for 14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one?
The canonical SMILES for 14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one is O=c1c2cc(Br)cc(Br)c2nc2c3c(-c4ccc([N+](=O)[O-])cc4)cc(-c4ccc([N+](=O)[O-])cc4)nc3ncn12.
What is the InChIKey of 14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one?
The InChIKey is FEBZDCBKEUAYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12Br2N6O5/c27-15-9-19-23(20(28)10-15)31-25-22-18(13-1-5-16(6-2-13)33(36)37)11-21(14-3-7-17(8-4-14)34(38)39)30-24(22)29-12-32(25)26(19)35/h1-12H.
What are the key properties of 14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one?
14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one has a molecular weight of 648.23 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-dibromo-3,5-bis(4-nitrophenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one is sourced from PubChem (CID 46227296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).