[2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane

C44H58S6Sn2 — CID 146013205

IUPAC[2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane
SMILESCCCCCCCCc1ccc(-c2c3sc4cc([Sn](C)(C)C)sc4c3c(-c3ccc(CCCCCCCC)s3)c3sc4cc([Sn](C)(C)C)sc4c23)s1
InChIInChI=1S/C38H40S6.6CH3.2Sn/c1-3-5-7-9-11-13-15-25-17-19-27(41-25)31-33-35-29(21-23-39-35)44-38(33)32(34-36-30(22-24-40-36)43-37(31)34)28-20-18-26(42-28)16-14-12-10-8-6-4-2;;;;;;;;/h17-22H,3-16H2,1-2H3;6*1H3;;
InChIKeyIFFZCOFEFJOALM-UHFFFAOYSA-N
MW1016.77 g/mol
LogP16.90
Rot. Bonds18

About [2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane

[2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane (PubChem CID 146013205) has the molecular formula C44H58S6Sn2 and a molecular weight of 1016.77 g/mol. Its IUPAC name is [2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane.

Molecular Properties

Compound Name[2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane
PubChem CID146013205
Molecular FormulaC44H58S6Sn2
Molecular Weight1016.77 g/mol
Exact Mass1018.09
IUPAC Name[2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane
SMILESCCCCCCCCc1ccc(-c2c3sc4cc([Sn](C)(C)C)sc4c3c(-c3ccc(CCCCCCCC)s3)c3sc4cc([Sn](C)(C)C)sc4c23)s1
InChIInChI=1S/C38H40S6.6CH3.2Sn/c1-3-5-7-9-11-13-15-25-17-19-27(41-25)31-33-35-29(21-23-39-35)44-38(33)32(34-36-30(22-24-40-36)43-37(31)34)28-20-18-26(42-28)16-14-12-10-8-6-4-2;;;;;;;;/h17-22H,3-16H2,1-2H3;6*1H3;;
InChIKeyIFFZCOFEFJOALM-UHFFFAOYSA-N
XLogP16.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.77
LogP ≤ 516.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane 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 [2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane?
The IUPAC name of [2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane (CID 146013205) is [2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane.
What is the SMILES notation for [2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane?
The canonical SMILES for [2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane is CCCCCCCCc1ccc(-c2c3sc4cc([Sn](C)(C)C)sc4c3c(-c3ccc(CCCCCCCC)s3)c3sc4cc([Sn](C)(C)C)sc4c23)s1.
What is the InChIKey of [2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane?
The InChIKey is IFFZCOFEFJOALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40S6.6CH3.2Sn/c1-3-5-7-9-11-13-15-25-17-19-27(41-25)31-33-35-29(21-23-39-35)44-38(33)32(34-36-30(22-24-40-36)43-37(31)34)28-20-18-26(42-28)16-14-12-10-8-6-4-2;;;;;;;;/h17-22H,3-16H2,1-2H3;6*1H3;;.
What are the key properties of [2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane?
[2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane has a molecular weight of 1016.77 g/mol, XLogP of 16.90, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,11-bis(5-octylthiophen-2-yl)-15-trimethylstannyl-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane is sourced from PubChem (CID 146013205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).