trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane

C74H90S4Sn2 — CID 127264406

IUPACtrimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc5cc([Sn](C)(C)C)sc5c32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-4sc3cc([Sn](C)(C)C)sc23)cc1
InChIInChI=1S/C68H72S4.6CH3.2Sn/c1-5-9-13-17-21-47-25-33-51(34-26-47)67(52-35-27-48(28-36-52)22-18-14-10-6-2)57-45-56-58(46-55(57)63-61(67)65-59(71-63)41-43-69-65)68(62-64(56)72-60-42-44-70-66(60)62,53-37-29-49(30-38-53)23-19-15-11-7-3)54-39-31-50(32-40-54)24-20-16-12-8-4;;;;;;;;/h25-42,45-46H,5-24H2,1-4H3;6*1H3;;
InChIKeyQRWSTAOYBPOUGC-UHFFFAOYSA-N
MW1345.22 g/mol
LogP22.55
Rot. Bonds26

About trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane

trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane (PubChem CID 127264406) has the molecular formula C74H90S4Sn2 and a molecular weight of 1345.22 g/mol. Its IUPAC name is trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane.

Molecular Properties

Compound Nametrimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane
PubChem CID127264406
Molecular FormulaC74H90S4Sn2
Molecular Weight1345.22 g/mol
Exact Mass1346.40
IUPAC Nametrimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc5cc([Sn](C)(C)C)sc5c32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-4sc3cc([Sn](C)(C)C)sc23)cc1
InChIInChI=1S/C68H72S4.6CH3.2Sn/c1-5-9-13-17-21-47-25-33-51(34-26-47)67(52-35-27-48(28-36-52)22-18-14-10-6-2)57-45-56-58(46-55(57)63-61(67)65-59(71-63)41-43-69-65)68(62-64(56)72-60-42-44-70-66(60)62,53-37-29-49(30-38-53)23-19-15-11-7-3)54-39-31-50(32-40-54)24-20-16-12-8-4;;;;;;;;/h25-42,45-46H,5-24H2,1-4H3;6*1H3;;
InChIKeyQRWSTAOYBPOUGC-UHFFFAOYSA-N
XLogP22.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001345.22
LogP ≤ 522.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane?
The IUPAC name of trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane (CID 127264406) is trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane.
What is the SMILES notation for trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane?
The canonical SMILES for trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc5cc([Sn](C)(C)C)sc5c32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-4sc3cc([Sn](C)(C)C)sc23)cc1.
What is the InChIKey of trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane?
The InChIKey is QRWSTAOYBPOUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H72S4.6CH3.2Sn/c1-5-9-13-17-21-47-25-33-51(34-26-47)67(52-35-27-48(28-36-52)22-18-14-10-6-2)57-45-56-58(46-55(57)63-61(67)65-59(71-63)41-43-69-65)68(62-64(56)72-60-42-44-70-66(60)62,53-37-29-49(30-38-53)23-19-15-11-7-3)54-39-31-50(32-40-54)24-20-16-12-8-4;;;;;;;;/h25-42,45-46H,5-24H2,1-4H3;6*1H3;;.
What are the key properties of trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane?
trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane has a molecular weight of 1345.22 g/mol, XLogP of 22.55, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[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-nonaen-8-yl]stannane is sourced from PubChem (CID 127264406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).