N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide

C48H35F3NO5PS — CID 167993505

About N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide

N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 167993505) has the molecular formula C48H35F3NO5PS and a molecular weight of 825.85 g/mol. Its IUPAC name is N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 167993505
• Molecular Formula: C48H35F3NO5PS
• Molecular Weight: 825.85 g/mol
• Exact Mass: 825.19
• IUPAC Name: N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide
• SMILES: Cc1cc(-c2cc3ccccc3c3ccccc23)c2c3c1CCC31CCc3c(C)cc(-c4cc5ccccc5c5ccccc45)c(c31)OP(=O)(NS(=O)(=O)C(F)(F)F)O2
• InChI: InChI=1S/C48H35F3NO5PS/c1-27-23-41(39-25-29-11-3-5-13-33(29)35-15-7-9-17-37(35)39)45-43-31(27)19-21-47(43)22-20-32-28(2)24-42(40-26-30-12-4-6-14-34(30)36-16-8-10-18-38(36)40)46(44(32)47)57-58(53,56-45)52-59(54,55)48(49,50)51/h3-18,23-26H,19-22H2,1-2H3,(H,52,53)
• InChIKey: UXCJYZHSZVCCHD-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.85
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide (CID 167993505) is N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide is Cc1cc(-c2cc3ccccc3c3ccccc23)c2c3c1CCC31CCc3c(C)cc(-c4cc5ccccc5c5ccccc45)c(c31)OP(=O)(NS(=O)(=O)C(F)(F)F)O2.

What is the InChIKey of N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is UXCJYZHSZVCCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35F3NO5PS/c1-27-23-41(39-25-29-11-3-5-13-33(29)35-15-7-9-17-37(35)39)45-43-31(27)19-21-47(43)22-20-32-28(2)24-42(40-26-30-12-4-6-14-34(30)36-16-8-10-18-38(36)40)46(44(32)47)57-58(53,56-45)52-59(54,55)48(49,50)51/h3-18,23-26H,19-22H2,1-2H3,(H,52,53).

What are the key properties of N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide?

N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 825.85 g/mol, XLogP of 12.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 167993505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).