14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene

C87H114OS4 — CID 153406596

About 14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene

14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene (PubChem CID 153406596) has the molecular formula C87H114OS4 and a molecular weight of 1304.14 g/mol. Its IUPAC name is 14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene.

Molecular Properties

• Compound Name: 14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene
• PubChem CID: 153406596
• Molecular Formula: C87H114OS4
• Molecular Weight: 1304.14 g/mol
• Exact Mass: 1302.78
• IUPAC Name: 14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene
• SMILES: CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3ccsc3-c3sc4c(c32)OC(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)c2c-4sc3c2C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2ccsc2-3)cc1
• InChI: InChI=1S/C87H114OS4/c1-11-15-19-23-33-65-37-45-69(46-38-65)86(70-47-39-66(40-48-70)34-24-20-16-12-2)73-55-59-89-79(73)82-76(86)75-81(91-82)84-78(88-85(75,57-53-63(9)31-27-29-61(5)6)58-54-64(10)32-28-30-62(7)8)77-83(92-84)80-74(56-60-90-80)87(77,71-49-41-67(42-50-71)35-25-21-17-13-3)72-51-43-68(44-52-72)36-26-22-18-14-4/h37-52,55-56,59-64H,11-36,53-54,57-58H2,1-10H3
• InChIKey: XQFAQKFVLVOBNV-UHFFFAOYSA-N
• XLogP: 27.89
• TPSA: 9.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 38
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1304.14
LogP ≤ 5	27.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene?

The IUPAC name of 14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene (CID 153406596) is 14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene.

What is the SMILES notation for 14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene?

The canonical SMILES for 14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3ccsc3-c3sc4c(c32)OC(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)c2c-4sc3c2C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2ccsc2-3)cc1.

What is the InChIKey of 14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene?

The InChIKey is XQFAQKFVLVOBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H114OS4/c1-11-15-19-23-33-65-37-45-69(46-38-65)86(70-47-39-66(40-48-70)34-24-20-16-12-2)73-55-59-89-79(73)82-76(86)75-81(91-82)84-78(88-85(75,57-53-63(9)31-27-29-61(5)6)58-54-64(10)32-28-30-62(7)8)77-83(92-84)80-74(56-60-90-80)87(77,71-49-41-67(42-50-71)35-25-21-17-13-3)72-51-43-68(44-52-72)36-26-22-18-14-4/h37-52,55-56,59-64H,11-36,53-54,57-58H2,1-10H3.

What are the key properties of 14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene?

14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene has a molecular weight of 1304.14 g/mol, XLogP of 27.89, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-bis(3,7-dimethyloctyl)-10,10,17,17-tetrakis(4-hexylphenyl)-13-oxa-3,6,21,24-tetrathiaheptacyclo[13.9.0.02,12.04,11.05,9.016,23.018,22]tetracosa-1(15),2(12),4(11),5(9),7,16(23),18(22),19-octaene is sourced from PubChem (CID 153406596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).