2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene

C67H70O8S4 — CID 102582729

IUPAC2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene
SMILESCCOc1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(-c3ccc(-c4cccs4)s3)c(cc1-c1ccc(-c3cccs3)s1)Cc1cc(OCC)c(cc1OCC)C2
InChIInChI=1S/C67H70O8S4/c1-9-68-54-36-46-29-48-38-60(74-15-7)50(40-58(48)72-13-5)31-51-41-59(73-14-6)49(39-61(51)75-16-8)30-47-37-55(69-10-2)45(35-57(47)71-12-4)28-43-33-52(62-21-23-66(78-62)64-19-17-25-76-64)42(27-44(54)34-56(46)70-11-3)32-53(43)63-22-24-67(79-63)65-20-18-26-77-65/h17-26,32-41H,9-16,27-31H2,1-8H3
InChIKeySRKJYPMTZVBNQQ-UHFFFAOYSA-N
MW1131.56 g/mol
LogP18.06
Rot. Bonds20

About 2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene

2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene (PubChem CID 102582729) has the molecular formula C67H70O8S4 and a molecular weight of 1131.56 g/mol. Its IUPAC name is 2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene.

Molecular Properties

Compound Name2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene
PubChem CID102582729
Molecular FormulaC67H70O8S4
Molecular Weight1131.56 g/mol
Exact Mass1130.40
IUPAC Name2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene
SMILESCCOc1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(-c3ccc(-c4cccs4)s3)c(cc1-c1ccc(-c3cccs3)s1)Cc1cc(OCC)c(cc1OCC)C2
InChIInChI=1S/C67H70O8S4/c1-9-68-54-36-46-29-48-38-60(74-15-7)50(40-58(48)72-13-5)31-51-41-59(73-14-6)49(39-61(51)75-16-8)30-47-37-55(69-10-2)45(35-57(47)71-12-4)28-43-33-52(62-21-23-66(78-62)64-19-17-25-76-64)42(27-44(54)34-56(46)70-11-3)32-53(43)63-22-24-67(79-63)65-20-18-26-77-65/h17-26,32-41H,9-16,27-31H2,1-8H3
InChIKeySRKJYPMTZVBNQQ-UHFFFAOYSA-N
XLogP18.06
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.56
LogP ≤ 518.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene?
The IUPAC name of 2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene (CID 102582729) is 2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene.
What is the SMILES notation for 2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene?
The canonical SMILES for 2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene is CCOc1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(-c3ccc(-c4cccs4)s3)c(cc1-c1ccc(-c3cccs3)s1)Cc1cc(OCC)c(cc1OCC)C2.
What is the InChIKey of 2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene?
The InChIKey is SRKJYPMTZVBNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H70O8S4/c1-9-68-54-36-46-29-48-38-60(74-15-7)50(40-58(48)72-13-5)31-51-41-59(73-14-6)49(39-61(51)75-16-8)30-47-37-55(69-10-2)45(35-57(47)71-12-4)28-43-33-52(62-21-23-66(78-62)64-19-17-25-76-64)42(27-44(54)34-56(46)70-11-3)32-53(43)63-22-24-67(79-63)65-20-18-26-77-65/h17-26,32-41H,9-16,27-31H2,1-8H3.
What are the key properties of 2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene?
2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene has a molecular weight of 1131.56 g/mol, XLogP of 18.06, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,14,19,24,26,28,30,32-octaethoxy-34-(5-thiophen-2-ylthiophen-2-yl)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]-5-thiophen-2-ylthiophene is sourced from PubChem (CID 102582729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).