[5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane

C60H62B2S — CID 140727585

IUPAC[5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane
SMILESCC(C)(C)c1ccc(B(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(B(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc24)cc1
InChIInChI=1S/C60H62B2S/c1-57(2,3)40-17-26-44(27-18-40)61(45-28-19-41(20-29-45)58(4,5)6)48-25-16-39-36-53-50-35-34-49(38-55(50)63-54-15-13-14-51(56(53)54)52(39)37-48)62(46-30-21-42(22-31-46)59(7,8)9)47-32-23-43(24-33-47)60(10,11)12/h13-38H,1-12H3
InChIKeyYANSTADPLHMMAH-UHFFFAOYSA-N
MW836.85 g/mol
LogP12.35
Rot. Bonds6

About [5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane

[5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane (PubChem CID 140727585) has the molecular formula C60H62B2S and a molecular weight of 836.85 g/mol. Its IUPAC name is [5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane.

Molecular Properties

Compound Name[5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane
PubChem CID140727585
Molecular FormulaC60H62B2S
Molecular Weight836.85 g/mol
Exact Mass836.48
IUPAC Name[5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane
SMILESCC(C)(C)c1ccc(B(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(B(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc24)cc1
InChIInChI=1S/C60H62B2S/c1-57(2,3)40-17-26-44(27-18-40)61(45-28-19-41(20-29-45)58(4,5)6)48-25-16-39-36-53-50-35-34-49(38-55(50)63-54-15-13-14-51(56(53)54)52(39)37-48)62(46-30-21-42(22-31-46)59(7,8)9)47-32-23-43(24-33-47)60(10,11)12/h13-38H,1-12H3
InChIKeyYANSTADPLHMMAH-UHFFFAOYSA-N
XLogP12.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.85
LogP ≤ 512.35
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'}

Analyze [5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane;[5-bis(2,3,4,5,6-pentafluorophenyl)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(2,3,4,5,6-pentafluorophenyl)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;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[5-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)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]-(2,3,4,5,6-pentafluorophenyl)borane
CID 157451607
[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
[4-bis(4-tert-butylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(4-tert-butylphenyl)borane;[4-bis(2,3,4,5,6-pentafluorophenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane;[4-bis(2,4,6-trimethylphenyl)boranyl-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-bis(2,4,6-trimethylphenyl)borane;(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)boranyl]-20-thiahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-(2,3,4,5,6-pentafluorophenyl)borane
CID 158136904
[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane
CID 140727606
16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
CID 135157376
[5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silapentacyclo[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 140727450
5-N,5-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 59181876
(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-(8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-yl)-(2,3,4,5,6-pentafluorophenyl)borane
CID 140727477
16-N-dibenzofuran-2-yl-5-N,5-N,16-N-triphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 121296002
12-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045389
[5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane
CID 140727475
5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-5-N,16-N-diphenyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 121295976

Frequently Asked Questions

What is the IUPAC name of [5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane?
The IUPAC name of [5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane (CID 140727585) is [5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane.
What is the SMILES notation for [5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane?
The canonical SMILES for [5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane is CC(C)(C)c1ccc(B(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Sc2cccc4c2c-3cc2ccc(B(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc24)cc1.
What is the InChIKey of [5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane?
The InChIKey is YANSTADPLHMMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62B2S/c1-57(2,3)40-17-26-44(27-18-40)61(45-28-19-41(20-29-45)58(4,5)6)48-25-16-39-36-53-50-35-34-49(38-55(50)63-54-15-13-14-51(56(53)54)52(39)37-48)62(46-30-21-42(22-31-46)59(7,8)9)47-32-23-43(24-33-47)60(10,11)12/h13-38H,1-12H3.
What are the key properties of [5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane?
[5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane has a molecular weight of 836.85 g/mol, XLogP of 12.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bis(4-tert-butylphenyl)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(4-tert-butylphenyl)borane is sourced from PubChem (CID 140727585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).