bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide

C172H168B2Br6F48N8P4 — CID 139048860

IUPACbis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1P(Br)P(Br)c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1P(Br)P(Br)c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Br-].[Br-]
InChIInChI=1S/2C54H72Br2N4P2.2C32H12BF24.2BrH/c2*1-33(2)41-21-17-22-42(34(3)4)49(41)57-29-30-58(50-43(35(5)6)23-18-24-44(50)36(7)8)53(57)61(55)62(56)54-59(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-60(54)52-47(39(13)14)27-20-28-48(52)40(15)16;2*34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;;/h2*17-40H,1-16H3;2*1-12H;2*1H/q2*+2;2*-1;;/p-2
InChIKeyWZZUXKXPYWQJRY-UHFFFAOYSA-L
MW3884.14 g/mol
LogP48.95
Rot. Bonds38

About bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide

bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide (PubChem CID 139048860) has the molecular formula C172H168B2Br6F48N8P4 and a molecular weight of 3884.14 g/mol. Its IUPAC name is bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide.

Molecular Properties

Compound Namebis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide
PubChem CID139048860
Molecular FormulaC172H168B2Br6F48N8P4
Molecular Weight3884.14 g/mol
Exact Mass3876.69
IUPAC Namebis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1P(Br)P(Br)c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1P(Br)P(Br)c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Br-].[Br-]
InChIInChI=1S/2C54H72Br2N4P2.2C32H12BF24.2BrH/c2*1-33(2)41-21-17-22-42(34(3)4)49(41)57-29-30-58(50-43(35(5)6)23-18-24-44(50)36(7)8)53(57)61(55)62(56)54-59(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-60(54)52-47(39(13)14)27-20-28-48(52)40(15)16;2*34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;;/h2*17-40H,1-16H3;2*1-12H;2*1H/q2*+2;2*-1;;/p-2
InChIKeyWZZUXKXPYWQJRY-UHFFFAOYSA-L
XLogP48.95
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms240
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003884.14
LogP ≤ 548.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide?
The IUPAC name of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide (CID 139048860) is bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide.
What is the SMILES notation for bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide?
The canonical SMILES for bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1P(Br)P(Br)c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1P(Br)P(Br)c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Br-].[Br-].
What is the InChIKey of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide?
The InChIKey is WZZUXKXPYWQJRY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C54H72Br2N4P2.2C32H12BF24.2BrH/c2*1-33(2)41-21-17-22-42(34(3)4)49(41)57-29-30-58(50-43(35(5)6)23-18-24-44(50)36(7)8)53(57)61(55)62(56)54-59(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-60(54)52-47(39(13)14)27-20-28-48(52)40(15)16;2*34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;;/h2*17-40H,1-16H3;2*1-12H;2*1H/q2*+2;2*-1;;/p-2.
What are the key properties of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide?
bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide has a molecular weight of 3884.14 g/mol, XLogP of 48.95, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-bromophosphanyl]-bromophosphane);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dibromide is sourced from PubChem (CID 139048860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).