bis(dichloromethane);20,26,32,37-tetratert-butyl-3,6,13,16-tetraoxa-23,29,34,40-tetrathiaheptacyclo[16.15.7.124,28.135,39.02,30.07,12.017,22]dotetraconta-1,7,9,11,17,19,21,24(42),25,27,30,32,35,37,39(41)-pentadecaene-41,42-diol

C52H62Cl4O6S4 — CID 139155781

About bis(dichloromethane);20,26,32,37-tetratert-butyl-3,6,13,16-tetraoxa-23,29,34,40-tetrathiaheptacyclo[16.15.7.124,28.135,39.02,30.07,12.017,22]dotetraconta-1,7,9,11,17,19,21,24(42),25,27,30,32,35,37,39(41)-pentadecaene-41,42-diol

bis(dichloromethane);20,26,32,37-tetratert-butyl-3,6,13,16-tetraoxa-23,29,34,40-tetrathiaheptacyclo[16.15.7.124,28.135,39.02,30.07,12.017,22]dotetraconta-1,7,9,11,17,19,21,24(42),25,27,30,32,35,37,39(41)-pentadecaene-41,42-diol (PubChem CID 139155781) has the molecular formula C52H62Cl4O6S4 and a molecular weight of 1053.14 g/mol. Its IUPAC name is bis(dichloromethane);20,26,32,37-tetratert-butyl-3,6,13,16-tetraoxa-23,29,34,40-tetrathiaheptacyclo[16.15.7.124,28.135,39.02,30.07,12.017,22]dotetraconta-1,7,9,11,17,19,21,24(42),25,27,30,32,35,37,39(41)-pentadecaene-41,42-diol.

Molecular Properties

• Compound Name: bis(dichloromethane);20,26,32,37-tetratert-butyl-3,6,13,16-tetraoxa-23,29,34,40-tetrathiaheptacyclo[16.15.7.124,28.135,39.02,30.07,12.017,22]dotetraconta-1,7,9,11,17,19,21,24(42),25,27,30,32,35,37,39(41)-pentadecaene-41,42-diol
• PubChem CID: 139155781
• Molecular Formula: C52H62Cl4O6S4
• Molecular Weight: 1053.14 g/mol
• Exact Mass: 1050.22
• IUPAC Name: bis(dichloromethane);20,26,32,37-tetratert-butyl-3,6,13,16-tetraoxa-23,29,34,40-tetrathiaheptacyclo[16.15.7.124,28.135,39.02,30.07,12.017,22]dotetraconta-1,7,9,11,17,19,21,24(42),25,27,30,32,35,37,39(41)-pentadecaene-41,42-diol
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc3c1OCCOc1ccccc1OCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1O)S3)S2.ClCCl.ClCCl
• InChI: InChI=1S/C50H58O6S4.2CH2Cl2/c1-47(2,3)29-21-35-43(51)36(22-29)58-40-26-32(50(10,11)12)28-42-46(40)56-20-18-54-34-16-14-13-15-33(34)53-17-19-55-45-39(57-35)25-31(49(7,8)9)27-41(45)59-37-23-30(48(4,5)6)24-38(60-42)44(37)52;2*2-1-3/h13-16,21-28,51-52H,17-20H2,1-12H3;2*1H2
• InChIKey: VKBHPUPUKOIKOR-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.14
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(dichloromethane);20,26,32,37-tetratert-butyl-3,6,13,16-tetraoxa-23,29,34,40-tetrathiaheptacyclo[16.15.7.124,28.135,39.02,30.07,12.017,22]dotetraconta-1,7,9,11,17,19,21,24(42),25,27,30,32,35,37,39(41)-pentadecaene-41,42-diol?

The IUPAC name of bis(dichloromethane);20,26,32,37-tetratert-butyl-3,6,13,16-tetraoxa-23,29,34,40-tetrathiaheptacyclo[16.15.7.124,28.135,39.02,30.07,12.017,22]dotetraconta-1,7,9,11,17,19,21,24(42),25,27,30,32,35,37,39(41)-pentadecaene-41,42-diol (CID 139155781) is bis(dichloromethane);20,26,32,37-tetratert-butyl-3,6,13,16-tetraoxa-23,29,34,40-tetrathiaheptacyclo[16.15.7.124,28.135,39.02,30.07,12.017,22]dotetraconta-1,7,9,11,17,19,21,24(42),25,27,30,32,35,37,39(41)-pentadecaene-41,42-diol.

What is the SMILES notation for bis(dichloromethane);20,26,32,37-tetratert-butyl-3,6,13,16-tetraoxa-23,29,34,40-tetrathiaheptacyclo[16.15.7.124,28.135,39.02,30.07,12.017,22]dotetraconta-1,7,9,11,17,19,21,24(42),25,27,30,32,35,37,39(41)-pentadecaene-41,42-diol?

The canonical SMILES for bis(dichloromethane);20,26,32,37-tetratert-butyl-3,6,13,16-tetraoxa-23,29,34,40-tetrathiaheptacyclo[16.15.7.124,28.135,39.02,30.07,12.017,22]dotetraconta-1,7,9,11,17,19,21,24(42),25,27,30,32,35,37,39(41)-pentadecaene-41,42-diol is CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc3c1OCCOc1ccccc1OCCOc1c(cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1O)S3)S2.ClCCl.ClCCl.

What is the InChIKey of bis(dichloromethane);20,26,32,37-tetratert-butyl-3,6,13,16-tetraoxa-23,29,34,40-tetrathiaheptacyclo[16.15.7.124,28.135,39.02,30.07,12.017,22]dotetraconta-1,7,9,11,17,19,21,24(42),25,27,30,32,35,37,39(41)-pentadecaene-41,42-diol?

The InChIKey is VKBHPUPUKOIKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58O6S4.2CH2Cl2/c1-47(2,3)29-21-35-43(51)36(22-29)58-40-26-32(50(10,11)12)28-42-46(40)56-20-18-54-34-16-14-13-15-33(34)53-17-19-55-45-39(57-35)25-31(49(7,8)9)27-41(45)59-37-23-30(48(4,5)6)24-38(60-42)44(37)52;2*2-1-3/h13-16,21-28,51-52H,17-20H2,1-12H3;2*1H2.

What are the key properties of bis(dichloromethane);20,26,32,37-tetratert-butyl-3,6,13,16-tetraoxa-23,29,34,40-tetrathiaheptacyclo[16.15.7.124,28.135,39.02,30.07,12.017,22]dotetraconta-1,7,9,11,17,19,21,24(42),25,27,30,32,35,37,39(41)-pentadecaene-41,42-diol?

bis(dichloromethane);20,26,32,37-tetratert-butyl-3,6,13,16-tetraoxa-23,29,34,40-tetrathiaheptacyclo[16.15.7.124,28.135,39.02,30.07,12.017,22]dotetraconta-1,7,9,11,17,19,21,24(42),25,27,30,32,35,37,39(41)-pentadecaene-41,42-diol has a molecular weight of 1053.14 g/mol, XLogP of 17.28, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(dichloromethane);20,26,32,37-tetratert-butyl-3,6,13,16-tetraoxa-23,29,34,40-tetrathiaheptacyclo[16.15.7.124,28.135,39.02,30.07,12.017,22]dotetraconta-1,7,9,11,17,19,21,24(42),25,27,30,32,35,37,39(41)-pentadecaene-41,42-diol is sourced from PubChem (CID 139155781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).