N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine

C58H46BNS — CID 140727714

IUPACN-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2ccc3ccc4c(N(c5ccccc5-c5ccccc5)c5cccc6c5sc5ccccc56)ccc5ccc2c3c54)c(C)c1
InChIInChI=1S/C58H46BNS/c1-35-31-37(3)56(38(4)32-35)59(57-39(5)33-36(2)34-40(57)6)49-29-25-42-24-28-48-51(30-26-43-23-27-47(49)54(42)55(43)48)60(50-20-12-10-17-44(50)41-15-8-7-9-16-41)52-21-14-19-46-45-18-11-13-22-53(45)61-58(46)52/h7-34H,1-6H3
InChIKeyXFXNEGGLHFULFE-UHFFFAOYSA-N
MW799.89 g/mol
LogP14.46
Rot. Bonds7

About N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine

N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine (PubChem CID 140727714) has the molecular formula C58H46BNS and a molecular weight of 799.89 g/mol. Its IUPAC name is N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
PubChem CID140727714
Molecular FormulaC58H46BNS
Molecular Weight799.89 g/mol
Exact Mass799.34
IUPAC NameN-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2ccc3ccc4c(N(c5ccccc5-c5ccccc5)c5cccc6c5sc5ccccc56)ccc5ccc2c3c54)c(C)c1
InChIInChI=1S/C58H46BNS/c1-35-31-37(3)56(38(4)32-35)59(57-39(5)33-36(2)34-40(57)6)49-29-25-42-24-28-48-51(30-26-43-23-27-47(49)54(42)55(43)48)60(50-20-12-10-17-44(50)41-15-8-7-9-16-41)52-21-14-19-46-45-18-11-13-22-53(45)61-58(46)52/h7-34H,1-6H3
InChIKeyXFXNEGGLHFULFE-UHFFFAOYSA-N
XLogP14.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.89
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[6-[dibenzofuran-4-yl-(2-methylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine;N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine;N-[6-[dibenzothiophen-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-phenyldibenzofuran-4-amine
CID 159824663
N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 140727711
1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 170062740
1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine
CID 169054144
N-dibenzothiophen-4-yl-1-phenyl-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 171435004
6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 135192257
N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzothiophen-4-amine;N-(3-methylphenyl)-N-pyren-1-yldibenzothiophen-4-amine;N-(4-phenylphenyl)-N-pyren-1-yldibenzothiophen-4-amine;N-phenyl-N-pyren-1-yldibenzothiophen-4-amine
CID 165091303
N-[2-[3-[N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 167087052
N-[2-[2-[N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 167086407
ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 143594205
6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine
CID 140727737
N-(4-phenylnaphthalen-1-yl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605730

Frequently Asked Questions

What is the IUPAC name of N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine (CID 140727714) is N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2ccc3ccc4c(N(c5ccccc5-c5ccccc5)c5cccc6c5sc5ccccc56)ccc5ccc2c3c54)c(C)c1.
What is the InChIKey of N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine?
The InChIKey is XFXNEGGLHFULFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46BNS/c1-35-31-37(3)56(38(4)32-35)59(57-39(5)33-36(2)34-40(57)6)49-29-25-42-24-28-48-51(30-26-43-23-27-47(49)54(42)55(43)48)60(50-20-12-10-17-44(50)41-15-8-7-9-16-41)52-21-14-19-46-45-18-11-13-22-53(45)61-58(46)52/h7-34H,1-6H3.
What are the key properties of N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine?
N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine has a molecular weight of 799.89 g/mol, XLogP of 14.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 140727714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).