6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole

C32H44BNO2S — CID 132575953

IUPAC6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole
SMILESCCCCCCCCCCCCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2c3ccccc3sc21
InChIInChI=1S/C32H44BNO2S/c1-6-7-8-9-10-11-12-13-14-17-22-34-27-21-20-24(33-35-31(2,3)32(4,5)36-33)23-26(27)29-25-18-15-16-19-28(25)37-30(29)34/h15-16,18-21,23H,6-14,17,22H2,1-5H3
InChIKeyYVABUGMOKWZCRS-UHFFFAOYSA-N
MW517.59 g/mol
LogP9.23
Rot. Bonds12

About 6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole

6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole (PubChem CID 132575953) has the molecular formula C32H44BNO2S and a molecular weight of 517.59 g/mol. Its IUPAC name is 6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole.

Molecular Properties

Compound Name6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole
PubChem CID132575953
Molecular FormulaC32H44BNO2S
Molecular Weight517.59 g/mol
Exact Mass517.32
IUPAC Name6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole
SMILESCCCCCCCCCCCCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2c3ccccc3sc21
InChIInChI=1S/C32H44BNO2S/c1-6-7-8-9-10-11-12-13-14-17-22-34-27-21-20-24(33-35-31(2,3)32(4,5)36-33)23-26(27)29-25-18-15-16-19-28(25)37-30(29)34/h15-16,18-21,23H,6-14,17,22H2,1-5H3
InChIKeyYVABUGMOKWZCRS-UHFFFAOYSA-N
XLogP9.23
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 171665990
4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole
CID 102221956
9-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157247282
7-octyl-4,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 155887929
5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole
CID 146987468
7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
CID 153472897
11-hexyl-[1]benzothiolo[3,2-b]carbazole
CID 71062032
1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 132849257
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
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
18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 176586582
4,4,5,5-tetramethyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1,3,2-dioxaborolane
CID 140867095

Frequently Asked Questions

What is the IUPAC name of 6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole?
The IUPAC name of 6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole (CID 132575953) is 6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole.
What is the SMILES notation for 6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole?
The canonical SMILES for 6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole is CCCCCCCCCCCCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2c3ccccc3sc21.
What is the InChIKey of 6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole?
The InChIKey is YVABUGMOKWZCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44BNO2S/c1-6-7-8-9-10-11-12-13-14-17-22-34-27-21-20-24(33-35-31(2,3)32(4,5)36-33)23-26(27)29-25-18-15-16-19-28(25)37-30(29)34/h15-16,18-21,23H,6-14,17,22H2,1-5H3.
What are the key properties of 6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole?
6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole has a molecular weight of 517.59 g/mol, XLogP of 9.23, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole is sourced from PubChem (CID 132575953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).