[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane

C56H54B2S — CID 140727664

IUPAC[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc24)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C56H54B2S/c1-31-20-35(5)53(36(6)21-31)57(54-37(7)22-32(2)23-38(54)8)44-17-16-43-28-49-46-19-18-45(30-51(46)59-50-15-13-14-47(52(49)50)48(43)29-44)58(55-39(9)24-33(3)25-40(55)10)56-41(11)26-34(4)27-42(56)12/h13-30H,1-12H3
InChIKeyOQJLGHMPJJZOOA-UHFFFAOYSA-N
MW780.74 g/mol
LogP10.86
Rot. Bonds6

About [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane

[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 140727664) has the molecular formula C56H54B2S and a molecular weight of 780.74 g/mol. Its IUPAC name is [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID140727664
Molecular FormulaC56H54B2S
Molecular Weight780.74 g/mol
Exact Mass780.41
IUPAC Name[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc24)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C56H54B2S/c1-31-20-35(5)53(36(6)21-31)57(54-37(7)22-32(2)23-38(54)8)44-17-16-43-28-49-46-19-18-45(30-51(46)59-50-15-13-14-47(52(49)50)48(43)29-44)58(55-39(9)24-33(3)25-40(55)10)56-41(11)26-34(4)27-42(56)12/h13-30H,1-12H3
InChIKeyOQJLGHMPJJZOOA-UHFFFAOYSA-N
XLogP10.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.74
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane (CID 140727664) is [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc24)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is OQJLGHMPJJZOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54B2S/c1-31-20-35(5)53(36(6)21-31)57(54-37(7)22-32(2)23-38(54)8)44-17-16-43-28-49-46-19-18-45(30-51(46)59-50-15-13-14-47(52(49)50)48(43)29-44)58(55-39(9)24-33(3)25-40(55)10)56-41(11)26-34(4)27-42(56)12/h13-30H,1-12H3.
What are the key properties of [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane?
[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 780.74 g/mol, XLogP of 10.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 140727664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).