[4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane

C51H35B2N5 — CID 123670536

IUPAC[4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane
SMILESc1ccc(B(c2ccccc2)c2nc(B(c3ccccc3)c3ccccc3)nc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)n2)cc1
InChIInChI=1S/C51H35B2N5/c1-6-20-36(21-7-1)52(37-22-8-2-9-23-37)49-54-50(53(38-24-10-3-11-25-38)39-26-12-4-13-27-39)56-51(55-49)58-46-33-19-17-31-42(46)44-34-43-41-30-16-18-32-45(41)57(47(43)35-48(44)58)40-28-14-5-15-29-40/h1-35H
InChIKeyNSZURMGZGNDWHC-UHFFFAOYSA-N
MW739.50 g/mol
LogP7.10
Rot. Bonds8

About [4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane

[4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane (PubChem CID 123670536) has the molecular formula C51H35B2N5 and a molecular weight of 739.50 g/mol. Its IUPAC name is [4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane.

Molecular Properties

Compound Name[4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane
PubChem CID123670536
Molecular FormulaC51H35B2N5
Molecular Weight739.50 g/mol
Exact Mass739.31
IUPAC Name[4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane
SMILESc1ccc(B(c2ccccc2)c2nc(B(c3ccccc3)c3ccccc3)nc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)n2)cc1
InChIInChI=1S/C51H35B2N5/c1-6-20-36(21-7-1)52(37-22-8-2-9-23-37)49-54-50(53(38-24-10-3-11-25-38)39-26-12-4-13-27-39)56-51(55-49)58-46-33-19-17-31-42(46)44-34-43-41-30-16-18-32-45(41)57(47(43)35-48(44)58)40-28-14-5-15-29-40/h1-35H
InChIKeyNSZURMGZGNDWHC-UHFFFAOYSA-N
XLogP7.10
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.50
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane?
The IUPAC name of [4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane (CID 123670536) is [4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane.
What is the SMILES notation for [4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane?
The canonical SMILES for [4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane is c1ccc(B(c2ccccc2)c2nc(B(c3ccccc3)c3ccccc3)nc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)n2)cc1.
What is the InChIKey of [4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane?
The InChIKey is NSZURMGZGNDWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35B2N5/c1-6-20-36(21-7-1)52(37-22-8-2-9-23-37)49-54-50(53(38-24-10-3-11-25-38)39-26-12-4-13-27-39)56-51(55-49)58-46-33-19-17-31-42(46)44-34-43-41-30-16-18-32-45(41)57(47(43)35-48(44)58)40-28-14-5-15-29-40/h1-35H.
What are the key properties of [4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane?
[4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane has a molecular weight of 739.50 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-diphenylboranyl-6-(7-phenylindolo[2,3-b]carbazol-5-yl)-1,3,5-triazin-2-yl]-diphenylborane is sourced from PubChem (CID 123670536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).