benzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene)

C86H72Cl6S6Si4 — CID 139122617

IUPACbenzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene)
SMILESClC(Cl)Cl.ClC(Cl)Cl.c1ccc2c(c1)CSc1ccccc1[SiH]1c3ccccc3SCc3ccccc3[SiH]2c2ccccc2CSc2ccccc21.c1ccc2c(c1)CSc1ccccc1[SiH]1c3ccccc3SCc3ccccc3[SiH]2c2ccccc2CSc2ccccc21.c1ccccc1
InChIInChI=1S/2C39H32S3Si2.C6H6.2CHCl3/c2*1-7-19-34-28(13-1)25-40-31-16-4-10-22-37(31)44-38-23-11-5-17-32(38)41-26-29-14-2-8-20-35(29)43(34)36-21-9-3-15-30(36)27-42-33-18-6-12-24-39(33)44;1-2-4-6-5-3-1;2*2-1(3)4/h2*1-24,43-44H,25-27H2;1-6H;2*1H
InChIKeyAREOSGUNXDKADS-UHFFFAOYSA-N
MW1622.99 g/mol
LogP17.03
Rot. Bonds

About benzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene)

benzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene) (PubChem CID 139122617) has the molecular formula C86H72Cl6S6Si4 and a molecular weight of 1622.99 g/mol. Its IUPAC name is benzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene).

Molecular Properties

Compound Namebenzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene)
PubChem CID139122617
Molecular FormulaC86H72Cl6S6Si4
Molecular Weight1622.99 g/mol
Exact Mass1618.12
IUPAC Namebenzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene)
SMILESClC(Cl)Cl.ClC(Cl)Cl.c1ccc2c(c1)CSc1ccccc1[SiH]1c3ccccc3SCc3ccccc3[SiH]2c2ccccc2CSc2ccccc21.c1ccc2c(c1)CSc1ccccc1[SiH]1c3ccccc3SCc3ccccc3[SiH]2c2ccccc2CSc2ccccc21.c1ccccc1
InChIInChI=1S/2C39H32S3Si2.C6H6.2CHCl3/c2*1-7-19-34-28(13-1)25-40-31-16-4-10-22-37(31)44-38-23-11-5-17-32(38)41-26-29-14-2-8-20-35(29)43(34)36-21-9-3-15-30(36)27-42-33-18-6-12-24-39(33)44;1-2-4-6-5-3-1;2*2-1(3)4/h2*1-24,43-44H,25-27H2;1-6H;2*1H
InChIKeyAREOSGUNXDKADS-UHFFFAOYSA-N
XLogP17.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001622.99
LogP ≤ 517.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene) with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene)?
The IUPAC name of benzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene) (CID 139122617) is benzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene).
What is the SMILES notation for benzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene)?
The canonical SMILES for benzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene) is ClC(Cl)Cl.ClC(Cl)Cl.c1ccc2c(c1)CSc1ccccc1[SiH]1c3ccccc3SCc3ccccc3[SiH]2c2ccccc2CSc2ccccc21.c1ccc2c(c1)CSc1ccccc1[SiH]1c3ccccc3SCc3ccccc3[SiH]2c2ccccc2CSc2ccccc21.c1ccccc1.
What is the InChIKey of benzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene)?
The InChIKey is AREOSGUNXDKADS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H32S3Si2.C6H6.2CHCl3/c2*1-7-19-34-28(13-1)25-40-31-16-4-10-22-37(31)44-38-23-11-5-17-32(38)41-26-29-14-2-8-20-35(29)43(34)36-21-9-3-15-30(36)27-42-33-18-6-12-24-39(33)44;1-2-4-6-5-3-1;2*2-1(3)4/h2*1-24,43-44H,25-27H2;1-6H;2*1H.
What are the key properties of benzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene)?
benzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene) has a molecular weight of 1622.99 g/mol, XLogP of 17.03, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene) is sourced from PubChem (CID 139122617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).