2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene

C36H36B2S — CID 102100974

IUPAC2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene
SMILESCc1cc(C)c(B2c3ccc(-c4cccs4)cc3B(c3c(C)cc(C)cc3C)c3cc(C)c(C)cc32)c(C)c1
InChIInChI=1S/C36H36B2S/c1-21-14-25(5)35(26(6)15-21)37-30-12-11-29(34-10-9-13-39-34)20-33(30)38(32-19-24(4)23(3)18-31(32)37)36-27(7)16-22(2)17-28(36)8/h9-20H,1-8H3
InChIKeyPTOHKUNQLVXXHU-UHFFFAOYSA-N
MW522.38 g/mol
LogP5.23
Rot. Bonds3

About 2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene

2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene (PubChem CID 102100974) has the molecular formula C36H36B2S and a molecular weight of 522.38 g/mol. Its IUPAC name is 2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene.

Molecular Properties

Compound Name2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene
PubChem CID102100974
Molecular FormulaC36H36B2S
Molecular Weight522.38 g/mol
Exact Mass522.27
IUPAC Name2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene
SMILESCc1cc(C)c(B2c3ccc(-c4cccs4)cc3B(c3c(C)cc(C)cc3C)c3cc(C)c(C)cc32)c(C)c1
InChIInChI=1S/C36H36B2S/c1-21-14-25(5)35(26(6)15-21)37-30-12-11-29(34-10-9-13-39-34)20-33(30)38(32-19-24(4)23(3)18-31(32)37)36-27(7)16-22(2)17-28(36)8/h9-20H,1-8H3
InChIKeyPTOHKUNQLVXXHU-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.38
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 143181554
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2-(2,4-dimethylphenyl)thiophene
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2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene
CID 58411506
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2,3-dimethyl-5-thiophen-2-ylphenol
CID 173292102
2-[3-(3,5-dithiophen-2-ylphenyl)-5-thiophen-2-ylphenyl]thiophene
CID 25194793
2-(3,4-diphenylphenyl)thiophene
CID 150825396
2,6-dithiophen-2-ylanthracene-9,10-dione
CID 11079243
6-thiophen-2-ylnaphthalen-2-ol
CID 10878866

Frequently Asked Questions

What is the IUPAC name of 2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene?
The IUPAC name of 2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene (CID 102100974) is 2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene.
What is the SMILES notation for 2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene?
The canonical SMILES for 2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene is Cc1cc(C)c(B2c3ccc(-c4cccs4)cc3B(c3c(C)cc(C)cc3C)c3cc(C)c(C)cc32)c(C)c1.
What is the InChIKey of 2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene?
The InChIKey is PTOHKUNQLVXXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36B2S/c1-21-14-25(5)35(26(6)15-21)37-30-12-11-29(34-10-9-13-39-34)20-33(30)38(32-19-24(4)23(3)18-31(32)37)36-27(7)16-22(2)17-28(36)8/h9-20H,1-8H3.
What are the key properties of 2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene?
2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene has a molecular weight of 522.38 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene is sourced from PubChem (CID 102100974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).