2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole

C47H29B2F4N9S — CID 169025934

IUPAC2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole
SMILESCn1c2c(c3ccccc31)N(c1cc(F)cc(F)c1)B(c1ccc3cc(B4N(c5cncnc5)c5sc6ccccc6c5N4c4cncnc4)ccc3c1)N2c1cc(F)cc(F)c1
InChIInChI=1S/C47H29B2F4N9S/c1-58-42-8-4-2-6-40(42)44-46(58)61(37-20-34(52)17-35(53)21-37)48(59(44)36-18-32(50)16-33(51)19-36)30-12-10-29-15-31(13-11-28(29)14-30)49-60(38-22-54-26-55-23-38)45-41-7-3-5-9-43(41)63-47(45)62(49)39-24-56-27-57-25-39/h2-27H,1H3
InChIKeyMZTDHZPQDLXFPM-UHFFFAOYSA-N
MW849.50 g/mol
LogP10.05
Rot. Bonds6

About 2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole

2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole (PubChem CID 169025934) has the molecular formula C47H29B2F4N9S and a molecular weight of 849.50 g/mol. Its IUPAC name is 2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole.

Molecular Properties

Compound Name2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole
PubChem CID169025934
Molecular FormulaC47H29B2F4N9S
Molecular Weight849.50 g/mol
Exact Mass849.24
IUPAC Name2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole
SMILESCn1c2c(c3ccccc31)N(c1cc(F)cc(F)c1)B(c1ccc3cc(B4N(c5cncnc5)c5sc6ccccc6c5N4c4cncnc4)ccc3c1)N2c1cc(F)cc(F)c1
InChIInChI=1S/C47H29B2F4N9S/c1-58-42-8-4-2-6-40(42)44-46(58)61(37-20-34(52)17-35(53)21-37)48(59(44)36-18-32(50)16-33(51)19-36)30-12-10-29-15-31(13-11-28(29)14-30)49-60(38-22-54-26-55-23-38)45-41-7-3-5-9-43(41)63-47(45)62(49)39-24-56-27-57-25-39/h2-27H,1H3
InChIKeyMZTDHZPQDLXFPM-UHFFFAOYSA-N
XLogP10.05
TPSA69.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.50
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole?
The IUPAC name of 2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole (CID 169025934) is 2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole.
What is the SMILES notation for 2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole?
The canonical SMILES for 2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole is Cn1c2c(c3ccccc31)N(c1cc(F)cc(F)c1)B(c1ccc3cc(B4N(c5cncnc5)c5sc6ccccc6c5N4c4cncnc4)ccc3c1)N2c1cc(F)cc(F)c1.
What is the InChIKey of 2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole?
The InChIKey is MZTDHZPQDLXFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29B2F4N9S/c1-58-42-8-4-2-6-40(42)44-46(58)61(37-20-34(52)17-35(53)21-37)48(59(44)36-18-32(50)16-33(51)19-36)30-12-10-29-15-31(13-11-28(29)14-30)49-60(38-22-54-26-55-23-38)45-41-7-3-5-9-43(41)63-47(45)62(49)39-24-56-27-57-25-39/h2-27H,1H3.
What are the key properties of 2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole?
2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole has a molecular weight of 849.50 g/mol, XLogP of 10.05, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1,3-bis(3,5-difluorophenyl)-4-methyl-[1,3,2]diazaborolo[4,5-b]indol-2-yl]naphthalen-2-yl]-1,3-di(pyrimidin-5-yl)-[1]benzothiolo[2,3-d][1,3,2]diazaborole is sourced from PubChem (CID 169025934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).