bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane

C162H138B3F3O3 — CID 160793654

IUPACbis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane
SMILESCOc1ccc(-c2cc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)c3ccc4c(-c5ccc(OC)cc5)cc(-c5ccc(OC)cc5)c5ccc2c3c45)cc1.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(-c3ccc(F)cc3)c3ccc4c(-c5ccc(F)cc5)cc(-c5ccc(F)cc5)c5ccc2c3c54)c(C)c1.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(-c3ccccc3C)c3ccc4c(-c5ccccc5C)cc(-c5ccccc5C)c5ccc2c3c54)c(C)c1
InChIInChI=1S/C55H49BO3.C55H49B.C52H40BF3/c1-32-26-34(3)54(35(4)27-32)56(55-36(5)28-33(2)29-37(55)6)51-31-50(40-14-20-43(59-9)21-15-40)46-23-22-44-48(38-10-16-41(57-7)17-11-38)30-49(39-12-18-42(58-8)19-13-39)45-24-25-47(51)53(46)52(44)45;1-32-26-37(6)54(38(7)27-32)56(55-39(8)28-33(2)29-40(55)9)51-31-50(43-21-15-12-18-36(43)5)46-23-22-44-48(41-19-13-10-16-34(41)3)30-49(42-20-14-11-17-35(42)4)45-24-25-47(51)53(46)52(44)45;1-29-23-31(3)51(32(4)24-29)53(52-33(5)25-30(2)26-34(52)6)48-28-47(37-11-17-40(56)18-12-37)43-20-19-41-45(35-7-13-38(54)14-8-35)27-46(36-9-15-39(55)16-10-36)42-21-22-44(48)50(43)49(41)42/h10-31H,1-9H3;10-31H,1-9H3;7-28H,1-6H3
InChIKeySCDORWBQHGAQQY-UHFFFAOYSA-N
MW2222.31 g/mol
LogP37.22
Rot. Bonds21

About bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane

bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane (PubChem CID 160793654) has the molecular formula C162H138B3F3O3 and a molecular weight of 2222.31 g/mol. Its IUPAC name is bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane.

Molecular Properties

Compound Namebis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane
PubChem CID160793654
Molecular FormulaC162H138B3F3O3
Molecular Weight2222.31 g/mol
Exact Mass2221.09
IUPAC Namebis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane
SMILESCOc1ccc(-c2cc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)c3ccc4c(-c5ccc(OC)cc5)cc(-c5ccc(OC)cc5)c5ccc2c3c45)cc1.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(-c3ccc(F)cc3)c3ccc4c(-c5ccc(F)cc5)cc(-c5ccc(F)cc5)c5ccc2c3c54)c(C)c1.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(-c3ccccc3C)c3ccc4c(-c5ccccc5C)cc(-c5ccccc5C)c5ccc2c3c54)c(C)c1
InChIInChI=1S/C55H49BO3.C55H49B.C52H40BF3/c1-32-26-34(3)54(35(4)27-32)56(55-36(5)28-33(2)29-37(55)6)51-31-50(40-14-20-43(59-9)21-15-40)46-23-22-44-48(38-10-16-41(57-7)17-11-38)30-49(39-12-18-42(58-8)19-13-39)45-24-25-47(51)53(46)52(44)45;1-32-26-37(6)54(38(7)27-32)56(55-39(8)28-33(2)29-40(55)9)51-31-50(43-21-15-12-18-36(43)5)46-23-22-44-48(41-19-13-10-16-34(41)3)30-49(42-20-14-11-17-35(42)4)45-24-25-47(51)53(46)52(44)45;1-29-23-31(3)51(32(4)24-29)53(52-33(5)25-30(2)26-34(52)6)48-28-47(37-11-17-40(56)18-12-37)43-20-19-41-45(35-7-13-38(54)14-8-35)27-46(36-9-15-39(55)16-10-36)42-21-22-44(48)50(43)49(41)42/h10-31H,1-9H3;10-31H,1-9H3;7-28H,1-6H3
InChIKeySCDORWBQHGAQQY-UHFFFAOYSA-N
XLogP37.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms171
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002222.31
LogP ≤ 537.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane with MolForge

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Related Compounds

bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methylphenyl)pyren-1-yl]borane;(6,8-diphenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 158931954
(7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 59390352
ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 143594205
1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene
CID 59391072
1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene
CID 59391261
[3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 158491496
1-(4-fluorophenyl)-3,6,8-triphenylpyrene
CID 59391144
9-(4-methoxyphenyl)-3,5-dimethylphenanthrene
CID 132819280
6-(4-fluorophenyl)-1,3-diphenylpyrene
CID 90336828
[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102031859
ethane;1-fluoro-4-methoxybenzene;1-fluoro-2-methylbenzene
CID 156880455
17-(4-methoxyphenyl)-35-(4-methylphenyl)-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1,3,5(13),7,9,11,14,16,18,20,22(34),23(31),25,27,29,32,35-heptadecaene
CID 89416899

Frequently Asked Questions

What is the IUPAC name of bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane?
The IUPAC name of bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane (CID 160793654) is bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane.
What is the SMILES notation for bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane?
The canonical SMILES for bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane is COc1ccc(-c2cc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)c3ccc4c(-c5ccc(OC)cc5)cc(-c5ccc(OC)cc5)c5ccc2c3c45)cc1.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(-c3ccc(F)cc3)c3ccc4c(-c5ccc(F)cc5)cc(-c5ccc(F)cc5)c5ccc2c3c54)c(C)c1.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(-c3ccccc3C)c3ccc4c(-c5ccccc5C)cc(-c5ccccc5C)c5ccc2c3c54)c(C)c1.
What is the InChIKey of bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane?
The InChIKey is SCDORWBQHGAQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49BO3.C55H49B.C52H40BF3/c1-32-26-34(3)54(35(4)27-32)56(55-36(5)28-33(2)29-37(55)6)51-31-50(40-14-20-43(59-9)21-15-40)46-23-22-44-48(38-10-16-41(57-7)17-11-38)30-49(39-12-18-42(58-8)19-13-39)45-24-25-47(51)53(46)52(44)45;1-32-26-37(6)54(38(7)27-32)56(55-39(8)28-33(2)29-40(55)9)51-31-50(43-21-15-12-18-36(43)5)46-23-22-44-48(41-19-13-10-16-34(41)3)30-49(42-20-14-11-17-35(42)4)45-24-25-47(51)53(46)52(44)45;1-29-23-31(3)51(32(4)24-29)53(52-33(5)25-30(2)26-34(52)6)48-28-47(37-11-17-40(56)18-12-37)43-20-19-41-45(35-7-13-38(54)14-8-35)27-46(36-9-15-39(55)16-10-36)42-21-22-44(48)50(43)49(41)42/h10-31H,1-9H3;10-31H,1-9H3;7-28H,1-6H3.
What are the key properties of bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane?
bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane has a molecular weight of 2222.31 g/mol, XLogP of 37.22, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane is sourced from PubChem (CID 160793654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).