2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid

C63H72F2N9O9SSi+ — CID 178022736

About 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid

2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid (PubChem CID 178022736) has the molecular formula C63H72F2N9O9SSi+ and a molecular weight of 1197.47 g/mol. Its IUPAC name is 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid
• PubChem CID: 178022736
• Molecular Formula: C63H72F2N9O9SSi+
• Molecular Weight: 1197.47 g/mol
• Exact Mass: 1196.49
• IUPAC Name: 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid
• SMILES: C=CC(=O)Nc1ccc(C2=N[C@@H]([C@@H](CC)C(=O)NCCOCCOCCOCCOCCNC(=O)c3ccc(C(=O)O)c(C4=C5C=CC(=[N+]6CC(F)C6)C=C5[Si](C)(C)c5cc(N6CC(F)C6)ccc54)c3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1
• InChI: InChI=1S/C63H71F2N9O9SSi/c1-8-47(58-59-71-70-39(5)74(59)62-55(37(3)38(4)84-62)57(69-58)40-10-13-44(14-11-40)68-54(75)9-2)61(77)67-21-23-81-25-27-83-29-28-82-26-24-80-22-20-66-60(76)41-12-17-48(63(78)79)51(30-41)56-49-18-15-45(72-33-42(64)34-72)31-52(49)85(6,7)53-32-46(16-19-50(53)56)73-35-43(65)36-73/h9-19,30-32,42-43,47,58H,2,8,20-29,33-36H2,1,3-7H3,(H3-,66,67,68,69,75,76,77,78,79)/p+1/t47-,58+/m1/s1
• InChIKey: RUWICBVUPNSJCT-UFVMHPOGSA-O
• XLogP: 7.34
• TPSA: 210.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.47
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid?

The IUPAC name of 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid (CID 178022736) is 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid.

What is the SMILES notation for 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid?

The canonical SMILES for 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid is C=CC(=O)Nc1ccc(C2=N[C@@H]([C@@H](CC)C(=O)NCCOCCOCCOCCOCCNC(=O)c3ccc(C(=O)O)c(C4=C5C=CC(=[N+]6CC(F)C6)C=C5[Si](C)(C)c5cc(N6CC(F)C6)ccc54)c3)c3nnc(C)n3-c3sc(C)c(C)c32)cc1.

What is the InChIKey of 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid?

The InChIKey is RUWICBVUPNSJCT-UFVMHPOGSA-O. The full InChI is InChI=1S/C63H71F2N9O9SSi/c1-8-47(58-59-71-70-39(5)74(59)62-55(37(3)38(4)84-62)57(69-58)40-10-13-44(14-11-40)68-54(75)9-2)61(77)67-21-23-81-25-27-83-29-28-82-26-24-80-22-20-66-60(76)41-12-17-48(63(78)79)51(30-41)56-49-18-15-45(72-33-42(64)34-72)31-52(49)85(6,7)53-32-46(16-19-50(53)56)73-35-43(65)36-73/h9-19,30-32,42-43,47,58H,2,8,20-29,33-36H2,1,3-7H3,(H3-,66,67,68,69,75,76,77,78,79)/p+1/t47-,58+/m1/s1.

What are the key properties of 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid?

2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid has a molecular weight of 1197.47 g/mol, XLogP of 7.34, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 178022736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).