4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C72H46B2F24N2 — CID 139180587

IUPAC4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCc1cc[n+]([B-]2([n+]3ccc(C)cc3)C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1.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
InChIInChI=1S/C40H34BN2.C32H12BF24/c1-31-23-27-42(28-24-31)41(43-29-25-32(2)26-30-43)39(35-19-11-5-12-20-35)37(33-15-7-3-8-16-33)38(34-17-9-4-10-18-34)40(41)36-21-13-6-14-22-36;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/h3-30H,1-2H3;1-12H/q+1;-1
InChIKeyWVRVKQVQVDTTRU-UHFFFAOYSA-N
MW1416.75 g/mol
LogP19.25
Rot. Bonds10

About 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139180587) has the molecular formula C72H46B2F24N2 and a molecular weight of 1416.75 g/mol. Its IUPAC name is 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139180587
Molecular FormulaC72H46B2F24N2
Molecular Weight1416.75 g/mol
Exact Mass1416.35
IUPAC Name4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCc1cc[n+]([B-]2([n+]3ccc(C)cc3)C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1.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
InChIInChI=1S/C40H34BN2.C32H12BF24/c1-31-23-27-42(28-24-31)41(43-29-25-32(2)26-30-43)39(35-19-11-5-12-20-35)37(33-15-7-3-8-16-33)38(34-17-9-4-10-18-34)40(41)36-21-13-6-14-22-36;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/h3-30H,1-2H3;1-12H/q+1;-1
InChIKeyWVRVKQVQVDTTRU-UHFFFAOYSA-N
XLogP19.25
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001416.75
LogP ≤ 519.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[3,5-Bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide
CID 23729443
but-(2E)-en-1,4-diyl-1,1'-bis(4-(3-phenylpropyl)-pyridinium) dibromide (10)
CID 52914674
4-Cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 52951935
4-Phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 52952035
3-[2-[4-Fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-pyridin-3-ylethyl]pyridine
CID 67264841
(E)-4-(3-fluoro-5-(4-(pyridin-4-yl)styryl)phenyl)pyridine
CID 121481848
4-(3-Fluoro-5-(4-(pyridin-4-yl)phenethyl)phenyl)pyridine
CID 121481872
4,4',4''-Tris[(3-methylphenyl)phenylamino]triphenylamine
CID 51358305
Diphenyl-bis[4-(pyridin-3-yl)phenyl]silane
CID 89499878
4-(3-Phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium dichloride
CID 46227052
3-Phenyl-1-[5-[3-[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide
CID 24743185
4-Benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride
CID 46227050

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139180587) is 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Cc1cc[n+]([B-]2([n+]3ccc(C)cc3)C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1.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.
What is the InChIKey of 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is WVRVKQVQVDTTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34BN2.C32H12BF24/c1-31-23-27-42(28-24-31)41(43-29-25-32(2)26-30-43)39(35-19-11-5-12-20-35)37(33-15-7-3-8-16-33)38(34-17-9-4-10-18-34)40(41)36-21-13-6-14-22-36;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/h3-30H,1-2H3;1-12H/q+1;-1.
What are the key properties of 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1416.75 g/mol, XLogP of 19.25, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139180587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).