4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline

C48H30N2O2S — CID 121286346

About 4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline

4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline (PubChem CID 121286346) has the molecular formula C48H30N2O2S and a molecular weight of 698.85 g/mol. Its IUPAC name is 4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline
• PubChem CID: 121286346
• Molecular Formula: C48H30N2O2S
• Molecular Weight: 698.85 g/mol
• Exact Mass: 698.20
• IUPAC Name: 4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline
• SMILES: O=S1(=O)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2-c2cc(-c3ccc4c(c3)c3cccc5c6ccccc6n4c53)ccc21
• InChI: InChI=1S/C48H30N2O2S/c51-53(52)46-26-21-32(31-18-23-37(24-19-31)49(35-10-3-1-4-11-35)36-12-5-2-6-13-36)29-42(46)43-30-34(22-27-47(43)53)33-20-25-45-41(28-33)40-16-9-15-39-38-14-7-8-17-44(38)50(45)48(39)40/h1-30H
• InChIKey: UAHCIFOAFXGUPA-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 41.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.85
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline (CID 121286346) is 4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline is O=S1(=O)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2-c2cc(-c3ccc4c(c3)c3cccc5c6ccccc6n4c53)ccc21.

What is the InChIKey of 4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline?

The InChIKey is UAHCIFOAFXGUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O2S/c51-53(52)46-26-21-32(31-18-23-37(24-19-31)49(35-10-3-1-4-11-35)36-12-5-2-6-13-36)29-42(46)43-30-34(22-27-47(43)53)33-20-25-45-41(28-33)40-16-9-15-39-38-14-7-8-17-44(38)50(45)48(39)40/h1-30H.

What are the key properties of 4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline?

4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline has a molecular weight of 698.85 g/mol, XLogP of 12.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5,5-dioxodibenzothiophen-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 121286346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).