9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione

C54H88N2O2S2Sn2 — CID 153324554

IUPAC9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
SMILESCCCCCCCCC(CCCCCC)Cn1c(=O)c2cc3c(cc2c2sc([Sn](C)(C)C)cc21)c(=O)n(CC(CCCCCC)CCCCCCCC)c1cc([Sn](C)(C)C)sc31
InChIInChI=1S/C48H70N2O2S2.6CH3.2Sn/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)35-49-43-29-31-53-45(43)39-34-42-40(33-41(39)47(49)51)46-44(30-32-54-46)50(48(42)52)36-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2;;;;;;;;/h29-30,33-34,37-38H,5-28,35-36H2,1-4H3;6*1H3;;
InChIKeyFBHHOKZZQVBZAG-UHFFFAOYSA-N
MW1098.87 g/mol
LogP16.51
Rot. Bonds30

About 9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione

9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione (PubChem CID 153324554) has the molecular formula C54H88N2O2S2Sn2 and a molecular weight of 1098.87 g/mol. Its IUPAC name is 9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione.

Molecular Properties

Compound Name9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
PubChem CID153324554
Molecular FormulaC54H88N2O2S2Sn2
Molecular Weight1098.87 g/mol
Exact Mass1100.43
IUPAC Name9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
SMILESCCCCCCCCC(CCCCCC)Cn1c(=O)c2cc3c(cc2c2sc([Sn](C)(C)C)cc21)c(=O)n(CC(CCCCCC)CCCCCCCC)c1cc([Sn](C)(C)C)sc31
InChIInChI=1S/C48H70N2O2S2.6CH3.2Sn/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)35-49-43-29-31-53-45(43)39-34-42-40(33-41(39)47(49)51)46-44(30-32-54-46)50(48(42)52)36-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2;;;;;;;;/h29-30,33-34,37-38H,5-28,35-36H2,1-4H3;6*1H3;;
InChIKeyFBHHOKZZQVBZAG-UHFFFAOYSA-N
XLogP16.51
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.87
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione?
The IUPAC name of 9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione (CID 153324554) is 9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione.
What is the SMILES notation for 9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione?
The canonical SMILES for 9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione is CCCCCCCCC(CCCCCC)Cn1c(=O)c2cc3c(cc2c2sc([Sn](C)(C)C)cc21)c(=O)n(CC(CCCCCC)CCCCCCCC)c1cc([Sn](C)(C)C)sc31.
What is the InChIKey of 9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione?
The InChIKey is FBHHOKZZQVBZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70N2O2S2.6CH3.2Sn/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)35-49-43-29-31-53-45(43)39-34-42-40(33-41(39)47(49)51)46-44(30-32-54-46)50(48(42)52)36-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2;;;;;;;;/h29-30,33-34,37-38H,5-28,35-36H2,1-4H3;6*1H3;;.
What are the key properties of 9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione?
9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione has a molecular weight of 1098.87 g/mol, XLogP of 16.51, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione is sourced from PubChem (CID 153324554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).