4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane

C32H27BO2S — CID 140867086

IUPAC4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3ccc4sc5c6ccccc6c6ccccc6c5c4c3)c2)OC1(C)C
InChIInChI=1S/C32H27BO2S/c1-31(2)32(3,4)35-33(34-31)22-11-9-10-20(18-22)21-16-17-28-27(19-21)29-25-14-7-5-12-23(25)24-13-6-8-15-26(24)30(29)36-28/h5-19H,1-4H3
InChIKeyPPPUZQLZWWEGRE-UHFFFAOYSA-N
MW486.45 g/mol
LogP8.33
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 140867086) has the molecular formula C32H27BO2S and a molecular weight of 486.45 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane
PubChem CID140867086
Molecular FormulaC32H27BO2S
Molecular Weight486.45 g/mol
Exact Mass486.18
IUPAC Name4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3ccc4sc5c6ccccc6c6ccccc6c5c4c3)c2)OC1(C)C
InChIInChI=1S/C32H27BO2S/c1-31(2)32(3,4)35-33(34-31)22-11-9-10-20(18-22)21-16-17-28-27(19-21)29-25-14-7-5-12-23(25)24-13-6-8-15-26(24)30(29)36-28/h5-19H,1-4H3
InChIKeyPPPUZQLZWWEGRE-UHFFFAOYSA-N
XLogP8.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 58.33
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 4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171449545
4,4,5,5-tetramethyl-2-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-1,3,2-dioxaborolane
CID 140850275
2-(3-dibenzofuran-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140828348
9-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 147176198
2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 149165820
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one
CID 144622595
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 174024344
4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-3-yl)-1,3,2-dioxaborolane
CID 159507352
2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 153231491
2-phenyl-4-(3-phenylphenyl)-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 160994394
2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine
CID 134299695

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane (CID 140867086) is 4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(-c3ccc4sc5c6ccccc6c6ccccc6c5c4c3)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is PPPUZQLZWWEGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BO2S/c1-31(2)32(3,4)35-33(34-31)22-11-9-10-20(18-22)21-16-17-28-27(19-21)29-25-14-7-5-12-23(25)24-13-6-8-15-26(24)30(29)36-28/h5-19H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 486.45 g/mol, XLogP of 8.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 140867086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).