2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene

C54H58S2 — CID 122550320

IUPAC2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene
SMILESCCCCCCc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(CCCCCC)s5)c5c6ccc7cc(C(C)(C)C)cc8ccc(c2c5c34)c6c87)s1
InChIInChI=1S/C54H58S2/c1-9-11-13-15-17-39-21-25-45(55-39)43-31-35-29-38(54(6,7)8)30-36-32-44(46-26-22-40(56-46)18-16-14-12-10-2)51-42-24-20-34-28-37(53(3,4)5)27-33-19-23-41(49(42)47(33)34)50(43)52(51)48(35)36/h19-32H,9-18H2,1-8H3
InChIKeyPOBRYKBXKLWSNQ-UHFFFAOYSA-N
MW771.19 g/mol
LogP17.78
Rot. Bonds12

About 2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene

2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene (PubChem CID 122550320) has the molecular formula C54H58S2 and a molecular weight of 771.19 g/mol. Its IUPAC name is 2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene.

Molecular Properties

Compound Name2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene
PubChem CID122550320
Molecular FormulaC54H58S2
Molecular Weight771.19 g/mol
Exact Mass770.40
IUPAC Name2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene
SMILESCCCCCCc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(CCCCCC)s5)c5c6ccc7cc(C(C)(C)C)cc8ccc(c2c5c34)c6c87)s1
InChIInChI=1S/C54H58S2/c1-9-11-13-15-17-39-21-25-45(55-39)43-31-35-29-38(54(6,7)8)30-36-32-44(46-26-22-40(56-46)18-16-14-12-10-2)51-42-24-20-34-28-37(53(3,4)5)27-33-19-23-41(49(42)47(33)34)50(43)52(51)48(35)36/h19-32H,9-18H2,1-8H3
InChIKeyPOBRYKBXKLWSNQ-UHFFFAOYSA-N
XLogP17.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.19
LogP ≤ 517.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene?
The IUPAC name of 2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene (CID 122550320) is 2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene.
What is the SMILES notation for 2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene?
The canonical SMILES for 2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene is CCCCCCc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(CCCCCC)s5)c5c6ccc7cc(C(C)(C)C)cc8ccc(c2c5c34)c6c87)s1.
What is the InChIKey of 2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene?
The InChIKey is POBRYKBXKLWSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58S2/c1-9-11-13-15-17-39-21-25-45(55-39)43-31-35-29-38(54(6,7)8)30-36-32-44(46-26-22-40(56-46)18-16-14-12-10-2)51-42-24-20-34-28-37(53(3,4)5)27-33-19-23-41(49(42)47(33)34)50(43)52(51)48(35)36/h19-32H,9-18H2,1-8H3.
What are the key properties of 2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene?
2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene has a molecular weight of 771.19 g/mol, XLogP of 17.78, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,18-ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene is sourced from PubChem (CID 122550320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).