[9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane

C54H92N2S2Sn2 — CID 139257781

IUPAC[9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc3c4sc([Sn](C)(C)C)cc4n(C(CCCCCCCC)CCCCCCCC)c3cc2c2sc([Sn](C)(C)C)cc21
InChIInChI=1S/C48H74N2S2.6CH3.2Sn/c1-5-9-13-17-21-25-29-39(30-26-22-18-14-10-6-2)49-43-33-35-51-47(43)41-38-46-42(37-45(41)49)48-44(34-36-52-48)50(46)40(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;;;;;;;;/h33-34,37-40H,5-32H2,1-4H3;6*1H3;;
InChIKeyVRYFGGCWSVAFIJ-UHFFFAOYSA-N
MW1070.90 g/mol
LogP19.20
Rot. Bonds32

About [9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane

[9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[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 139257781) has the molecular formula C54H92N2S2Sn2 and a molecular weight of 1070.90 g/mol. Its IUPAC name is [9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[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[9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[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 CID139257781
Molecular FormulaC54H92N2S2Sn2
Molecular Weight1070.90 g/mol
Exact Mass1072.47
IUPAC Name[9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc3c4sc([Sn](C)(C)C)cc4n(C(CCCCCCCC)CCCCCCCC)c3cc2c2sc([Sn](C)(C)C)cc21
InChIInChI=1S/C48H74N2S2.6CH3.2Sn/c1-5-9-13-17-21-25-29-39(30-26-22-18-14-10-6-2)49-43-33-35-51-47(43)41-38-46-42(37-45(41)49)48-44(34-36-52-48)50(46)40(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;;;;;;;;/h33-34,37-40H,5-32H2,1-4H3;6*1H3;;
InChIKeyVRYFGGCWSVAFIJ-UHFFFAOYSA-N
XLogP19.20
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.90
LogP ≤ 519.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[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

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Related Compounds

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9,18-Dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 71528054
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CID 101781928
4-(Trifluoromethyl)-11-thia-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8,10(14),12-hexaene
CID 102026271
7-(5,9-Diethyltridecan-7-yl)-4-methyl-10-[5-[5-[2,3,5,6-tetrafluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 57857245
12,24-Bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
CID 88907597
2-[[4-[10-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile
CID 90357203
6-N,15-N-bis(4-fluorophenyl)-6-N,15-N,9,18-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
CID 118135737
9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
CID 118135766
7-(2-Ethylhexyl)-4-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 146288545

Frequently Asked Questions

What is the IUPAC name of [9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[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 [9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[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 139257781) is [9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[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 [9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[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 [9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[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 CCCCCCCCC(CCCCCCCC)n1c2cc3c4sc([Sn](C)(C)C)cc4n(C(CCCCCCCC)CCCCCCCC)c3cc2c2sc([Sn](C)(C)C)cc21.
What is the InChIKey of [9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[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 VRYFGGCWSVAFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74N2S2.6CH3.2Sn/c1-5-9-13-17-21-25-29-39(30-26-22-18-14-10-6-2)49-43-33-35-51-47(43)41-38-46-42(37-45(41)49)48-44(34-36-52-48)50(46)40(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;;;;;;;;/h33-34,37-40H,5-32H2,1-4H3;6*1H3;;.
What are the key properties of [9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-trimethylstannane?
[9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[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 1070.90 g/mol, XLogP of 19.20, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9,18-di(heptadecan-9-yl)-15-trimethylstannyl-5,14-dithia-9,18-diazapentacyclo[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 139257781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).