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

C68H74S4 — CID 126843539

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
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc5ccsc5c32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-4sc3ccsc23)cc1
InChIInChI=1S/C68H74S4/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/h25-46H,5-24H2,1-4H3
InChIKeyBCNFVSGTHYWQKH-UHFFFAOYSA-N
MW1019.61 g/mol
LogP21.46
Rot. Bonds24

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

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 (PubChem CID 126843539) has the molecular formula C68H74S4 and a molecular weight of 1019.61 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.

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
PubChem CID126843539
Molecular FormulaC68H74S4
Molecular Weight1019.61 g/mol
Exact Mass1018.47
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
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc5ccsc5c32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-4sc3ccsc23)cc1
InChIInChI=1S/C68H74S4/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/h25-46H,5-24H2,1-4H3
InChIKeyBCNFVSGTHYWQKH-UHFFFAOYSA-N
XLogP21.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.61
LogP ≤ 521.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 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?
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 (CID 126843539) 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.
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?
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 is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc5ccsc5c32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-4sc3ccsc23)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?
The InChIKey is BCNFVSGTHYWQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74S4/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/h25-46H,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?
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 has a molecular weight of 1019.61 g/mol, XLogP of 21.46, 24 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 126843539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).