5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline

C40H28N2O2Si — CID 145125947

IUPAC5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
SMILESO=[N+]([O-])c1ccccc1-c1cccc2cccc(N3c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4ccccc43)c12
InChIInChI=1S/C40H28N2O2Si/c43-42(44)34-23-8-7-21-32(34)33-22-13-15-29-16-14-26-37(40(29)33)41-35-24-9-11-27-38(35)45(30-17-3-1-4-18-30,31-19-5-2-6-20-31)39-28-12-10-25-36(39)41/h1-28H
InChIKeyKGIOEPIBVNJDSI-UHFFFAOYSA-N
MW596.76 g/mol
LogP7.58
Rot. Bonds5

About 5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline

5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 145125947) has the molecular formula C40H28N2O2Si and a molecular weight of 596.76 g/mol. Its IUPAC name is 5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline.

Molecular Properties

Compound Name5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
PubChem CID145125947
Molecular FormulaC40H28N2O2Si
Molecular Weight596.76 g/mol
Exact Mass596.19
IUPAC Name5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
SMILESO=[N+]([O-])c1ccccc1-c1cccc2cccc(N3c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4ccccc43)c12
InChIInChI=1S/C40H28N2O2Si/c43-42(44)34-23-8-7-21-32(34)33-22-13-15-29-16-14-26-37(40(29)33)41-35-24-9-11-27-38(35)45(30-17-3-1-4-18-30,31-19-5-2-6-20-31)39-28-12-10-25-36(39)41/h1-28H
InChIKeyKGIOEPIBVNJDSI-UHFFFAOYSA-N
XLogP7.58
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8,8-diphenyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 59718161
4-(2-nitrophenyl)benzo[c]phenanthrene
CID 154597914
2-(2-nitrophenyl)benzenesulfinate
CID 67258101
1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole
CID 141232861
4-nitrophenanthrene
CID 139058403
4'-(2-nitrophenyl)-10-phenylspiro[acridine-9,9'-fluorene]
CID 118104063
5-[2-[4-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-3-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline
CID 155622047
4-(8-nitronaphthalen-1-yl)-9-phenylcarbazole
CID 142725520
4-(2-nitrophenyl)-5,10-diphenylindolo[3,2-b]indole
CID 118197251
15-nitro-2-pyridin-2-yl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 142726084
8-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 153305764
1-[2-(2-nitrophenyl)phenyl]-3H-indol-2-one
CID 142397302

Frequently Asked Questions

What is the IUPAC name of 5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?
The IUPAC name of 5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 145125947) is 5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline.
What is the SMILES notation for 5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?
The canonical SMILES for 5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline is O=[N+]([O-])c1ccccc1-c1cccc2cccc(N3c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4ccccc43)c12.
What is the InChIKey of 5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?
The InChIKey is KGIOEPIBVNJDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2O2Si/c43-42(44)34-23-8-7-21-32(34)33-22-13-15-29-16-14-26-37(40(29)33)41-35-24-9-11-27-38(35)45(30-17-3-1-4-18-30,31-19-5-2-6-20-31)39-28-12-10-25-36(39)41/h1-28H.
What are the key properties of 5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?
5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 596.76 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(2-nitrophenyl)naphthalen-1-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 145125947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).