2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C38H62B2O3S2 — CID 71090861

IUPAC2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(B3CC(C)(C)C(C)(C)O3)sc2-c2sc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C38H62B2O3S2/c1-13-17-19-26(15-3)23-38(24-27(16-4)20-18-14-2)28-21-30(39-25-34(5,6)35(7,8)41-39)44-32(28)33-29(38)22-31(45-33)40-42-36(9,10)37(11,12)43-40/h21-22,26-27H,13-20,23-25H2,1-12H3
InChIKeyREBSAVUJZRTDRQ-UHFFFAOYSA-N
MW652.67 g/mol
LogP10.62
Rot. Bonds14

About 2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 71090861) has the molecular formula C38H62B2O3S2 and a molecular weight of 652.67 g/mol. Its IUPAC name is 2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID71090861
Molecular FormulaC38H62B2O3S2
Molecular Weight652.67 g/mol
Exact Mass652.43
IUPAC Name2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(B3CC(C)(C)C(C)(C)O3)sc2-c2sc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C38H62B2O3S2/c1-13-17-19-26(15-3)23-38(24-27(16-4)20-18-14-2)28-21-30(39-25-34(5,6)35(7,8)41-39)44-32(28)33-29(38)22-31(45-33)40-42-36(9,10)37(11,12)43-40/h21-22,26-27H,13-20,23-25H2,1-12H3
InChIKeyREBSAVUJZRTDRQ-UHFFFAOYSA-N
XLogP10.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.67
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;4,10-dibromo-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 162084562
4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane
CID 90361915
7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane
CID 159536609
2-[4-dodecyl-5-[3-dodecyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102195181
2-[2,5-bis(2-butylhexyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70873992
4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole
CID 101488228
2-[10,21-dibutyl-3,3,14,14-tetramethyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157374508
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
2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102046739
15,15-bis(2-ethylhexyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene
CID 86062212
1-(2-ethylhexyl)-1,2,2-trimethylcyclopropane
CID 123492953
5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline
CID 102165521

Frequently Asked Questions

What is the IUPAC name of 2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 71090861) is 2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(B3CC(C)(C)C(C)(C)O3)sc2-c2sc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is REBSAVUJZRTDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62B2O3S2/c1-13-17-19-26(15-3)23-38(24-27(16-4)20-18-14-2)28-21-30(39-25-34(5,6)35(7,8)41-39)44-32(28)33-29(38)22-31(45-33)40-42-36(9,10)37(11,12)43-40/h21-22,26-27H,13-20,23-25H2,1-12H3.
What are the key properties of 2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 652.67 g/mol, XLogP of 10.62, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,7-bis(2-ethylhexyl)-10-(4,4,5,5-tetramethyloxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 71090861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).