tributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane

C116H172O4S6Sn2 — CID 153448675

IUPACtributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane
SMILESCCCCCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCCCCCC)cc3)c3c(sc4cc([Sn](CCCC)(CCCC)CCCC)sc34)-c3sc4c5c(sc4c32)-c2sc3cc([Sn](CCCC)(CCCC)CCCC)sc3c2C5(c2ccc(OCCCCCCCCCCCC)cc2)c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C92H118O4S6.6C4H9.2Sn/c1-5-9-13-17-21-25-29-33-37-41-63-93-73-53-45-69(46-54-73)91(70-47-55-74(56-48-70)94-64-42-38-34-30-26-22-18-14-10-6-2)79-83-77(61-67-97-83)99-85(79)87-81(91)89-90(101-87)82-88(102-89)86-80(84-78(100-86)62-68-98-84)92(82,71-49-57-75(58-50-71)95-65-43-39-35-31-27-23-19-15-11-7-3)72-51-59-76(60-52-72)96-66-44-40-36-32-28-24-20-16-12-8-4;6*1-3-4-2;;/h45-62H,5-44,63-66H2,1-4H3;6*1,3-4H2,2H3;;
InChIKeyIOPTWUFKJRDPLU-UHFFFAOYSA-N
MW2060.47 g/mol
LogP39.55
Rot. Bonds72

About tributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane

tributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane (PubChem CID 153448675) has the molecular formula C116H172O4S6Sn2 and a molecular weight of 2060.47 g/mol. Its IUPAC name is tributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane.

Molecular Properties

Compound Nametributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane
PubChem CID153448675
Molecular FormulaC116H172O4S6Sn2
Molecular Weight2060.47 g/mol
Exact Mass2060.96
IUPAC Nametributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane
SMILESCCCCCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCCCCCC)cc3)c3c(sc4cc([Sn](CCCC)(CCCC)CCCC)sc34)-c3sc4c5c(sc4c32)-c2sc3cc([Sn](CCCC)(CCCC)CCCC)sc3c2C5(c2ccc(OCCCCCCCCCCCC)cc2)c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C92H118O4S6.6C4H9.2Sn/c1-5-9-13-17-21-25-29-33-37-41-63-93-73-53-45-69(46-54-73)91(70-47-55-74(56-48-70)94-64-42-38-34-30-26-22-18-14-10-6-2)79-83-77(61-67-97-83)99-85(79)87-81(91)89-90(101-87)82-88(102-89)86-80(84-78(100-86)62-68-98-84)92(82,71-49-57-75(58-50-71)95-65-43-39-35-31-27-23-19-15-11-7-3)72-51-59-76(60-52-72)96-66-44-40-36-32-28-24-20-16-12-8-4;6*1-3-4-2;;/h45-62H,5-44,63-66H2,1-4H3;6*1,3-4H2,2H3;;
InChIKeyIOPTWUFKJRDPLU-UHFFFAOYSA-N
XLogP39.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds72
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002060.47
LogP ≤ 539.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane?
The IUPAC name of tributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane (CID 153448675) is tributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane.
What is the SMILES notation for tributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane?
The canonical SMILES for tributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane is CCCCCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCCCCCC)cc3)c3c(sc4cc([Sn](CCCC)(CCCC)CCCC)sc34)-c3sc4c5c(sc4c32)-c2sc3cc([Sn](CCCC)(CCCC)CCCC)sc3c2C5(c2ccc(OCCCCCCCCCCCC)cc2)c2ccc(OCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of tributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane?
The InChIKey is IOPTWUFKJRDPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H118O4S6.6C4H9.2Sn/c1-5-9-13-17-21-25-29-33-37-41-63-93-73-53-45-69(46-54-73)91(70-47-55-74(56-48-70)94-64-42-38-34-30-26-22-18-14-10-6-2)79-83-77(61-67-97-83)99-85(79)87-81(91)89-90(101-87)82-88(102-89)86-80(84-78(100-86)62-68-98-84)92(82,71-49-57-75(58-50-71)95-65-43-39-35-31-27-23-19-15-11-7-3)72-51-59-76(60-52-72)96-66-44-40-36-32-28-24-20-16-12-8-4;6*1-3-4-2;;/h45-62H,5-44,63-66H2,1-4H3;6*1,3-4H2,2H3;;.
What are the key properties of tributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane?
tributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane has a molecular weight of 2060.47 g/mol, XLogP of 39.55, 72 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[3,3,16,16-tetrakis(4-dodecoxyphenyl)-20-tributylstannyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]stannane is sourced from PubChem (CID 153448675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).