12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde

C70H74O2S4 — CID 126843540

IUPAC12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc5cc(C=O)sc5c32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-4sc3cc(C=O)sc23)cc1
InChIInChI=1S/C70H74O2S4/c1-5-9-13-17-21-47-25-33-51(34-26-47)69(52-35-27-48(28-36-52)22-18-14-10-6-2)59-43-58-60(44-57(59)65-63(69)67-61(75-65)41-55(45-71)73-67)70(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)64-66(58)76-62-42-56(46-72)74-68(62)64/h25-46H,5-24H2,1-4H3
InChIKeyJVKBNNXPVJHJIQ-UHFFFAOYSA-N
MW1075.63 g/mol
LogP21.08
Rot. Bonds26

About 12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde

12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde (PubChem CID 126843540) has the molecular formula C70H74O2S4 and a molecular weight of 1075.63 g/mol. Its IUPAC name is 12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde.

Molecular Properties

Compound Name12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde
PubChem CID126843540
Molecular FormulaC70H74O2S4
Molecular Weight1075.63 g/mol
Exact Mass1074.46
IUPAC Name12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc5cc(C=O)sc5c32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-4sc3cc(C=O)sc23)cc1
InChIInChI=1S/C70H74O2S4/c1-5-9-13-17-21-47-25-33-51(34-26-47)69(52-35-27-48(28-36-52)22-18-14-10-6-2)59-43-58-60(44-57(59)65-63(69)67-61(75-65)41-55(45-71)73-67)70(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)64-66(58)76-62-42-56(46-72)74-68(62)64/h25-46H,5-24H2,1-4H3
InChIKeyJVKBNNXPVJHJIQ-UHFFFAOYSA-N
XLogP21.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.63
LogP ≤ 521.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde?
The IUPAC name of 12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde (CID 126843540) is 12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde.
What is the SMILES notation for 12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde?
The canonical SMILES for 12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc5cc(C=O)sc5c32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-4sc3cc(C=O)sc23)cc1.
What is the InChIKey of 12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde?
The InChIKey is JVKBNNXPVJHJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H74O2S4/c1-5-9-13-17-21-47-25-33-51(34-26-47)69(52-35-27-48(28-36-52)22-18-14-10-6-2)59-43-58-60(44-57(59)65-63(69)67-61(75-65)41-55(45-71)73-67)70(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)64-66(58)76-62-42-56(46-72)74-68(62)64/h25-46H,5-24H2,1-4H3.
What are the key properties of 12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde?
12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde has a molecular weight of 1075.63 g/mol, XLogP of 21.08, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,24,24-tetrakis(4-hexylphenyl)-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-nonaene-8,20-dicarbaldehyde is sourced from PubChem (CID 126843540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).