tris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine)

C45H45B3N6O6S3 — CID 139125017

IUPACtris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine)
SMILESCSc1ccc(B(O)O)cc1.CSc1ccc(B(O)O)cc1.CSc1ccc(B(O)O)cc1.c1cnc2ncccc2c1.c1cnc2ncccc2c1.c1cnc2ncccc2c1
InChIInChI=1S/3C8H6N2.3C7H9BO2S/c3*1-3-7-4-2-6-10-8(7)9-5-1;3*1-11-7-4-2-6(3-5-7)8(9)10/h3*1-6H;3*2-5,9-10H,1H3
InChIKeyMVVDNPUNERYJSM-UHFFFAOYSA-N
MW894.53 g/mol
LogP5.15
Rot. Bonds6

About tris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine)

tris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine) (PubChem CID 139125017) has the molecular formula C45H45B3N6O6S3 and a molecular weight of 894.53 g/mol. Its IUPAC name is tris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine).

Molecular Properties

Compound Nametris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine)
PubChem CID139125017
Molecular FormulaC45H45B3N6O6S3
Molecular Weight894.53 g/mol
Exact Mass894.28
IUPAC Nametris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine)
SMILESCSc1ccc(B(O)O)cc1.CSc1ccc(B(O)O)cc1.CSc1ccc(B(O)O)cc1.c1cnc2ncccc2c1.c1cnc2ncccc2c1.c1cnc2ncccc2c1
InChIInChI=1S/3C8H6N2.3C7H9BO2S/c3*1-3-7-4-2-6-10-8(7)9-5-1;3*1-11-7-4-2-6(3-5-7)8(9)10/h3*1-6H;3*2-5,9-10H,1H3
InChIKeyMVVDNPUNERYJSM-UHFFFAOYSA-N
XLogP5.15
TPSA198.72 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500894.53
LogP ≤ 55.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

(2E)-5-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-methyl-3-(1,8-naphthyridin-2-yl)-1,3-thiazol-2-ylidene]-4-methyl-3-(1,8-naphthyridin-2-yl)-1,3-thiazole
CID 124177742
Bis(3-phenyl-1,8-naphthyridin-2-yl)sulfane
CID 134693551
(5-Boronothiophen-2-yl)boronic acid;bis(1,8-naphthyridine)
CID 139125199
Tris((4-boronophenyl)boronic acid);tetrakis(1,8-naphthyridine)
CID 139125202
trans-[Fe(II)(NCS)2(DBB)2]
CID 139157661
6-ethyl-2-N-[2-[[4-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine
CID 91026175
3-[3-[2-(3-Methylsulfanylphenyl)-4-pyridinyl]propyl]-1,8-naphthyridine
CID 141038930
N,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine
CID 159402573
[2-(2,5-Difluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;[2-(6-methyl-2-pyridinyl)-1,8-naphthyridin-4-yl]boronic acid
CID 161055382
2-Methyl-4-{4-[(3-methylphenyl)thio]piperidin-1-yl}pyrido[2,3-d]pyrimidine
CID 72903612
2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine
CID 102593839
2,4,6-Tris[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3,5-triazine
CID 177592033

Frequently Asked Questions

What is the IUPAC name of tris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine)?
The IUPAC name of tris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine) (CID 139125017) is tris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine).
What is the SMILES notation for tris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine)?
The canonical SMILES for tris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine) is CSc1ccc(B(O)O)cc1.CSc1ccc(B(O)O)cc1.CSc1ccc(B(O)O)cc1.c1cnc2ncccc2c1.c1cnc2ncccc2c1.c1cnc2ncccc2c1.
What is the InChIKey of tris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine)?
The InChIKey is MVVDNPUNERYJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H6N2.3C7H9BO2S/c3*1-3-7-4-2-6-10-8(7)9-5-1;3*1-11-7-4-2-6(3-5-7)8(9)10/h3*1-6H;3*2-5,9-10H,1H3.
What are the key properties of tris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine)?
tris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine) has a molecular weight of 894.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine) is sourced from PubChem (CID 139125017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).