bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate

C87H108F30N16O9 — CID 139181355

About bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate

bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate (PubChem CID 139181355) has the molecular formula C87H108F30N16O9 and a molecular weight of 2091.86 g/mol. Its IUPAC name is bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate.

Molecular Properties

• Compound Name: bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate
• PubChem CID: 139181355
• Molecular Formula: C87H108F30N16O9
• Molecular Weight: 2091.86 g/mol
• Exact Mass: 2090.80
• IUPAC Name: bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(NCCN(CCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)CCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F.O=C(NCCN(CCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)CCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F.O=C([O-])[O-]
• InChI: InChI=1S/2C27H18F15N7O3.2C16H36N.CH2O3/c2*28-7-10(31)16(37)22(17(38)11(7)32)46-25(50)43-1-4-49(5-2-44-26(51)47-23-18(39)12(33)8(29)13(34)19(23)40)6-3-45-27(52)48-24-20(41)14(35)9(30)15(36)21(24)42;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4/h2*1-6H2,(H2,43,46,50)(H2,44,47,51)(H2,45,48,52);2*5-16H2,1-4H3;(H2,2,3,4)/q;;2*+1;/p-2
• InChIKey: LOAXBLWCJWBZPR-UHFFFAOYSA-L
• XLogP: 19.24
• TPSA: 316.45 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2091.86
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate?

The IUPAC name of bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate (CID 139181355) is bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate.

What is the SMILES notation for bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate?

The canonical SMILES for bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(NCCN(CCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)CCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F.O=C(NCCN(CCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)CCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F.O=C([O-])[O-].

What is the InChIKey of bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate?

The InChIKey is LOAXBLWCJWBZPR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H18F15N7O3.2C16H36N.CH2O3/c2*28-7-10(31)16(37)22(17(38)11(7)32)46-25(50)43-1-4-49(5-2-44-26(51)47-23-18(39)12(33)8(29)13(34)19(23)40)6-3-45-27(52)48-24-20(41)14(35)9(30)15(36)21(24)42;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4/h2*1-6H2,(H2,43,46,50)(H2,44,47,51)(H2,45,48,52);2*5-16H2,1-4H3;(H2,2,3,4)/q;;2*+1;/p-2.

What are the key properties of bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate?

bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate has a molecular weight of 2091.86 g/mol, XLogP of 19.24, 48 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate is sourced from PubChem (CID 139181355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).