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

C44H58B2O4S2 — CID 157374508

IUPAC2-[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
SMILESCCCCc1cc2c3c(c(CCCC)cc2c2c1-c1sc(B4OC(C)(C)C(C)(C)O4)cc1C2(C)C)-c1sc(B2OC(C)(C)C(C)(C)O2)cc1C3(C)C
InChIInChI=1S/C44H58B2O4S2/c1-15-17-19-25-21-27-28(35-33(25)37-29(39(35,3)4)23-31(51-37)45-47-41(7,8)42(9,10)48-45)22-26(20-18-16-2)34-36(27)40(5,6)30-24-32(52-38(30)34)46-49-43(11,12)44(13,14)50-46/h21-24H,15-20H2,1-14H3
InChIKeyLKDJSUVFOAKUNN-UHFFFAOYSA-N
MW736.70 g/mol
LogP10.86
Rot. Bonds8

About 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

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 (PubChem CID 157374508) has the molecular formula C44H58B2O4S2 and a molecular weight of 736.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157374508
Molecular FormulaC44H58B2O4S2
Molecular Weight736.70 g/mol
Exact Mass736.40
IUPAC Name2-[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
SMILESCCCCc1cc2c3c(c(CCCC)cc2c2c1-c1sc(B4OC(C)(C)C(C)(C)O4)cc1C2(C)C)-c1sc(B2OC(C)(C)C(C)(C)O2)cc1C3(C)C
InChIInChI=1S/C44H58B2O4S2/c1-15-17-19-25-21-27-28(35-33(25)37-29(39(35,3)4)23-31(51-37)45-47-41(7,8)42(9,10)48-45)22-26(20-18-16-2)34-36(27)40(5,6)30-24-32(52-38(30)34)46-49-43(11,12)44(13,14)50-46/h21-24H,15-20H2,1-14H3
InChIKeyLKDJSUVFOAKUNN-UHFFFAOYSA-N
XLogP10.86
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.70
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1cc2c3c(c(CCCC)cc2c2c1-c1sc(B4OC(C)(C)C(C)(C)O4)cc1C2(C)C)-c1sc(B2OC(C)(C)C(C)(C)O2)cc1C3(C)C.
What is the InChIKey of 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?
The InChIKey is LKDJSUVFOAKUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58B2O4S2/c1-15-17-19-25-21-27-28(35-33(25)37-29(39(35,3)4)23-31(51-37)45-47-41(7,8)42(9,10)48-45)22-26(20-18-16-2)34-36(27)40(5,6)30-24-32(52-38(30)34)46-49-43(11,12)44(13,14)50-46/h21-24H,15-20H2,1-14H3.
What are the key properties of 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?
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 has a molecular weight of 736.70 g/mol, XLogP of 10.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157374508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).