1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C39H19BF24N2 — CID 16748038

IUPAC1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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.c1c[nH+]c2[nH]ccc2c1
InChIInChI=1S/C32H12BF24.C7H6N2/c34-25(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;1-2-6-3-5-9-7(6)8-4-1/h1-12H;1-5H,(H,8,9)/q-1;/p+1
InChIKeyXDUSVADWYJEWKO-UHFFFAOYSA-O
MW982.36 g/mol
LogP12.20
Rot. Bonds4

About 1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 16748038) has the molecular formula C39H19BF24N2 and a molecular weight of 982.36 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID16748038
Molecular FormulaC39H19BF24N2
Molecular Weight982.36 g/mol
Exact Mass982.13
IUPAC Name1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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.c1c[nH+]c2[nH]ccc2c1
InChIInChI=1S/C32H12BF24.C7H6N2/c34-25(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;1-2-6-3-5-9-7(6)8-4-1/h1-12H;1-5H,(H,8,9)/q-1;/p+1
InChIKeyXDUSVADWYJEWKO-UHFFFAOYSA-O
XLogP12.20
TPSA29.93 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.36
LogP ≤ 512.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Rolodine
CID 5359646
5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
6-Azanyl-4-(3-Methylphenyl)-1~{h}-Pyrrolo[2,3-B]pyridine-3-Carbonitrile
CID 86287744
5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135283800
4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 70728319
1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 76332060
6-(2-{3-(Aminomethyl)-5-[2-(1h-Pyrrolo[2,3-B]pyridin-6-Yl)ethyl]phenyl}ethyl)-4-Methylpyridin-2-Amine
CID 86346622
3,5-diphenyl-1H-pyrrolo[2,3-b]pyridine
CID 57597953
5-(2-amino-4-pyridinyl)-N-benzyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135283795
5-Fluoro-1H-pyrrolo[2,3-b]pyridine
CID 20784462
N4-Cyclohexyl-5-(4-Fluorophenyl)-7h-Pyrrolo[2,3-D]pyrimidine-2,4-Diamine
CID 86580358
1H-Pyrrolo[2,3-B]pyridine, 3-(phenylmethyl)-
CID 21028223

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 16748038) is 1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is 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.c1c[nH+]c2[nH]ccc2c1.
What is the InChIKey of 1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is XDUSVADWYJEWKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C7H6N2/c34-25(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;1-2-6-3-5-9-7(6)8-4-1/h1-12H;1-5H,(H,8,9)/q-1;/p+1.
What are the key properties of 1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 982.36 g/mol, XLogP of 12.20, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-b]pyridin-7-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 16748038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).