2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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-nonaene-8,20-dicarbaldehyde

C94H110O2S8 — CID 148593603

About 2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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-nonaene-8,20-dicarbaldehyde

2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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-nonaene-8,20-dicarbaldehyde (PubChem CID 148593603) has the molecular formula C94H110O2S8 and a molecular weight of 1528.45 g/mol. Its IUPAC name is 2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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-nonaene-8,20-dicarbaldehyde.

Molecular Properties

• Compound Name: 2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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-nonaene-8,20-dicarbaldehyde
• PubChem CID: 148593603
• Molecular Formula: C94H110O2S8
• Molecular Weight: 1528.45 g/mol
• Exact Mass: 1526.63
• IUPAC Name: 2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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-nonaene-8,20-dicarbaldehyde
• SMILES: CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(C=O)sc3-c3sc4c(-c5ccc(SCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(SCC(CC)CCCC)s5)c4c32)-c2sc(C=O)cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
• InChI: InChI=1S/C94H110O2S8/c1-9-17-23-27-33-65-37-45-69(46-38-65)93(70-47-39-66(40-48-70)34-28-24-18-10-2)75-57-73(59-95)99-87(75)91-85(93)83-81(77-53-55-79(101-77)97-61-63(15-7)31-21-13-5)90-84(82(89(83)103-91)78-54-56-80(102-78)98-62-64(16-8)32-22-14-6)86-92(104-90)88-76(58-74(60-96)100-88)94(86,71-49-41-67(42-50-71)35-29-25-19-11-3)72-51-43-68(44-52-72)36-30-26-20-12-4/h37-60,63-64H,9-36,61-62H2,1-8H3
• InChIKey: NBDAIRJMRSNEGZ-UHFFFAOYSA-N
• XLogP: 31.16
• TPSA: 34.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1528.45
LogP ≤ 5	31.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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-nonaene-8,20-dicarbaldehyde?

The IUPAC name of 2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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-nonaene-8,20-dicarbaldehyde (CID 148593603) is 2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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-nonaene-8,20-dicarbaldehyde.

What is the SMILES notation for 2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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-nonaene-8,20-dicarbaldehyde?

The canonical SMILES for 2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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-nonaene-8,20-dicarbaldehyde is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(C=O)sc3-c3sc4c(-c5ccc(SCC(CC)CCCC)s5)c5c6c(sc5c(-c5ccc(SCC(CC)CCCC)s5)c4c32)-c2sc(C=O)cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1.

What is the InChIKey of 2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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-nonaene-8,20-dicarbaldehyde?

The InChIKey is NBDAIRJMRSNEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H110O2S8/c1-9-17-23-27-33-65-37-45-69(46-38-65)93(70-47-39-66(40-48-70)34-28-24-18-10-2)75-57-73(59-95)99-87(75)91-85(93)83-81(77-53-55-79(101-77)97-61-63(15-7)31-21-13-5)90-84(82(89(83)103-91)78-54-56-80(102-78)98-62-64(16-8)32-22-14-6)86-92(104-90)88-76(58-74(60-96)100-88)94(86,71-49-41-67(42-50-71)35-29-25-19-11-3)72-51-43-68(44-52-72)36-30-26-20-12-4/h37-60,63-64H,9-36,61-62H2,1-8H3.

What are the key properties of 2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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-nonaene-8,20-dicarbaldehyde?

2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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-nonaene-8,20-dicarbaldehyde has a molecular weight of 1528.45 g/mol, XLogP of 31.16, 42 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,14-bis[5-(2-ethylhexylsulfanyl)thiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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-nonaene-8,20-dicarbaldehyde is sourced from PubChem (CID 148593603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).