6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione

C30H22N4O2+2 — CID 171349600

IUPAC6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESNc1ccc2c3c(cccc13)C(=O)N(c1cccc(-c3cc[n+]4c(c3)-c3cccc[n+]3CC4)c1)C2=O
InChIInChI=1S/C30H21N4O2/c31-25-11-10-24-28-22(25)7-4-8-23(28)29(35)34(30(24)36)21-6-3-5-19(17-21)20-12-14-33-16-15-32-13-2-1-9-26(32)27(33)18-20/h1-14,17-18H,15-16H2,(H-,31,35,36)/q+1/p+1
InChIKeyQSQRIDXCGINQTK-UHFFFAOYSA-O
MW470.53 g/mol
LogP4.15
Rot. Bonds2

About 6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione

6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 171349600) has the molecular formula C30H22N4O2+2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID171349600
Molecular FormulaC30H22N4O2+2
Molecular Weight470.53 g/mol
Exact Mass470.17
IUPAC Name6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESNc1ccc2c3c(cccc13)C(=O)N(c1cccc(-c3cc[n+]4c(c3)-c3cccc[n+]3CC4)c1)C2=O
InChIInChI=1S/C30H21N4O2/c31-25-11-10-24-28-22(25)7-4-8-23(28)29(35)34(30(24)36)21-6-3-5-19(17-21)20-12-14-33-16-15-32-13-2-1-9-26(32)27(33)18-20/h1-14,17-18H,15-16H2,(H-,31,35,36)/q+1/p+1
InChIKeyQSQRIDXCGINQTK-UHFFFAOYSA-O
XLogP4.15
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione (CID 171349600) is 6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione is Nc1ccc2c3c(cccc13)C(=O)N(c1cccc(-c3cc[n+]4c(c3)-c3cccc[n+]3CC4)c1)C2=O.
What is the InChIKey of 6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is QSQRIDXCGINQTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H21N4O2/c31-25-11-10-24-28-22(25)7-4-8-23(28)29(35)34(30(24)36)21-6-3-5-19(17-21)20-12-14-33-16-15-32-13-2-1-9-26(32)27(33)18-20/h1-14,17-18H,15-16H2,(H-,31,35,36)/q+1/p+1.
What are the key properties of 6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione?
6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 470.53 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3-(7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl)phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 171349600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).