4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene

C68H86Br2O8S7 — CID 159926657

IUPAC4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene
SMILESBrc1cc2c(s1)-c1sc(Br)cc1C13OCCOC21OCCO3.CCCCCCCCCc1ccc(-c2cc3c(s2)-c2sc(-c4ccc(CCCCCCCCC)s4)cc2C24OCCOC32OCCO4)s1.CCCCCCCCCc1ccc(C)s1
InChIInChI=1S/C40H52O4S4.C14H10Br2O4S2.C14H24S/c1-3-5-7-9-11-13-15-17-29-19-21-33(45-29)35-27-31-37(47-35)38-32(40-39(31,41-23-25-43-40)42-24-26-44-40)28-36(48-38)34-22-20-30(46-34)18-16-14-12-10-8-6-4-2;15-9-5-7-11(21-9)12-8(6-10(16)22-12)14-13(7,17-1-2-18-14)19-3-4-20-14;1-3-4-5-6-7-8-9-10-14-12-11-13(2)15-14/h19-22,27-28H,3-18,23-26H2,1-2H3;5-6H,1-4H2;11-12H,3-10H2,1-2H3
InChIKeyNZCHCQBXZPSGBH-UHFFFAOYSA-N
MW1415.70 g/mol
LogP22.70
Rot. Bonds26

About 4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene

4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene (PubChem CID 159926657) has the molecular formula C68H86Br2O8S7 and a molecular weight of 1415.70 g/mol. Its IUPAC name is 4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene.

Molecular Properties

Compound Name4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene
PubChem CID159926657
Molecular FormulaC68H86Br2O8S7
Molecular Weight1415.70 g/mol
Exact Mass1412.27
IUPAC Name4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene
SMILESBrc1cc2c(s1)-c1sc(Br)cc1C13OCCOC21OCCO3.CCCCCCCCCc1ccc(-c2cc3c(s2)-c2sc(-c4ccc(CCCCCCCCC)s4)cc2C24OCCOC32OCCO4)s1.CCCCCCCCCc1ccc(C)s1
InChIInChI=1S/C40H52O4S4.C14H10Br2O4S2.C14H24S/c1-3-5-7-9-11-13-15-17-29-19-21-33(45-29)35-27-31-37(47-35)38-32(40-39(31,41-23-25-43-40)42-24-26-44-40)28-36(48-38)34-22-20-30(46-34)18-16-14-12-10-8-6-4-2;15-9-5-7-11(21-9)12-8(6-10(16)22-12)14-13(7,17-1-2-18-14)19-3-4-20-14;1-3-4-5-6-7-8-9-10-14-12-11-13(2)15-14/h19-22,27-28H,3-18,23-26H2,1-2H3;5-6H,1-4H2;11-12H,3-10H2,1-2H3
InChIKeyNZCHCQBXZPSGBH-UHFFFAOYSA-N
XLogP22.70
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.70
LogP ≤ 522.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene?
The IUPAC name of 4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene (CID 159926657) is 4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene.
What is the SMILES notation for 4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene?
The canonical SMILES for 4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene is Brc1cc2c(s1)-c1sc(Br)cc1C13OCCOC21OCCO3.CCCCCCCCCc1ccc(-c2cc3c(s2)-c2sc(-c4ccc(CCCCCCCCC)s4)cc2C24OCCOC32OCCO4)s1.CCCCCCCCCc1ccc(C)s1.
What is the InChIKey of 4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene?
The InChIKey is NZCHCQBXZPSGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52O4S4.C14H10Br2O4S2.C14H24S/c1-3-5-7-9-11-13-15-17-29-19-21-33(45-29)35-27-31-37(47-35)38-32(40-39(31,41-23-25-43-40)42-24-26-44-40)28-36(48-38)34-22-20-30(46-34)18-16-14-12-10-8-6-4-2;15-9-5-7-11(21-9)12-8(6-10(16)22-12)14-13(7,17-1-2-18-14)19-3-4-20-14;1-3-4-5-6-7-8-9-10-14-12-11-13(2)15-14/h19-22,27-28H,3-18,23-26H2,1-2H3;5-6H,1-4H2;11-12H,3-10H2,1-2H3.
What are the key properties of 4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene?
4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene has a molecular weight of 1415.70 g/mol, XLogP of 22.70, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(5-nonylthiophen-2-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;4,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene;2-methyl-5-nonylthiophene is sourced from PubChem (CID 159926657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).