14-bromo-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

C26H13BrN6O5 — CID 46227312

IUPAC14-bromo-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)ccc2nc2c3c(-c4ccc([N+](=O)[O-])cc4)cc(-c4ccc([N+](=O)[O-])cc4)nc3ncn12
InChIInChI=1S/C26H13BrN6O5/c27-16-5-10-21-20(11-16)26(34)31-13-28-24-23(25(31)30-21)19(14-1-6-17(7-2-14)32(35)36)12-22(29-24)15-3-8-18(9-4-15)33(37)38/h1-13H
InChIKeyZFLOTSWDPVXMBO-UHFFFAOYSA-N
MW569.33 g/mol
LogP5.70
Rot. Bonds4

About 14-bromo-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-bromo-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 46227312) has the molecular formula C26H13BrN6O5 and a molecular weight of 569.33 g/mol. Its IUPAC name is 14-bromo-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-bromo-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 CID46227312
Molecular FormulaC26H13BrN6O5
Molecular Weight569.33 g/mol
Exact Mass568.01
IUPAC Name14-bromo-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)ccc2nc2c3c(-c4ccc([N+](=O)[O-])cc4)cc(-c4ccc([N+](=O)[O-])cc4)nc3ncn12
InChIInChI=1S/C26H13BrN6O5/c27-16-5-10-21-20(11-16)26(34)31-13-28-24-23(25(31)30-21)19(14-1-6-17(7-2-14)32(35)36)12-22(29-24)15-3-8-18(9-4-15)33(37)38/h1-13H
InChIKeyZFLOTSWDPVXMBO-UHFFFAOYSA-N
XLogP5.70
TPSA146.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.33
LogP ≤ 55.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 14-bromo-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-bromo-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 46227312) is 14-bromo-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-bromo-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-bromo-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)ccc2nc2c3c(-c4ccc([N+](=O)[O-])cc4)cc(-c4ccc([N+](=O)[O-])cc4)nc3ncn12.
What is the InChIKey of 14-bromo-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 ZFLOTSWDPVXMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13BrN6O5/c27-16-5-10-21-20(11-16)26(34)31-13-28-24-23(25(31)30-21)19(14-1-6-17(7-2-14)32(35)36)12-22(29-24)15-3-8-18(9-4-15)33(37)38/h1-13H.
What are the key properties of 14-bromo-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-bromo-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 569.33 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-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 46227312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).