6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline

C27H24BNO2S — CID 159434789

IUPAC6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline
SMILESCC1(C)OB(c2ccc3c(c2)nc(-c2ccccc2)c2c4ccccc4sc32)OC1(C)C
InChIInChI=1S/C27H24BNO2S/c1-26(2)27(3,4)31-28(30-26)18-14-15-19-21(16-18)29-24(17-10-6-5-7-11-17)23-20-12-8-9-13-22(20)32-25(19)23/h5-16H,1-4H3
InChIKeyLOCPMRMAJVBOQG-UHFFFAOYSA-N
MW437.37 g/mol
LogP6.57
Rot. Bonds2

About 6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline

6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline (PubChem CID 159434789) has the molecular formula C27H24BNO2S and a molecular weight of 437.37 g/mol. Its IUPAC name is 6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline
PubChem CID159434789
Molecular FormulaC27H24BNO2S
Molecular Weight437.37 g/mol
Exact Mass437.16
IUPAC Name6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline
SMILESCC1(C)OB(c2ccc3c(c2)nc(-c2ccccc2)c2c4ccccc4sc32)OC1(C)C
InChIInChI=1S/C27H24BNO2S/c1-26(2)27(3,4)31-28(30-26)18-14-15-19-21(16-18)29-24(17-10-6-5-7-11-17)23-20-12-8-9-13-22(20)32-25(19)23/h5-16H,1-4H3
InChIKeyLOCPMRMAJVBOQG-UHFFFAOYSA-N
XLogP6.57
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-phenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158533695
14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 140784197
2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411458
2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 158014089
4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-3-yl)-1,3,2-dioxaborolane
CID 159507352
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
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
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
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole
CID 174066680
4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane
CID 142491182
11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 146687095

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline (CID 159434789) is 6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline is CC1(C)OB(c2ccc3c(c2)nc(-c2ccccc2)c2c4ccccc4sc32)OC1(C)C.
What is the InChIKey of 6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is LOCPMRMAJVBOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BNO2S/c1-26(2)27(3,4)31-28(30-26)18-14-15-19-21(16-18)29-24(17-10-6-5-7-11-17)23-20-12-8-9-13-22(20)32-25(19)23/h5-16H,1-4H3.
What are the key properties of 6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline?
6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 437.37 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 159434789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).