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

C40H52O4S4 — CID 90324252

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
SMILESCCCCCCCCCc1ccc(-c2cc3c(s2)-c2sc(-c4ccc(CCCCCCCCC)s4)cc2C24OCCOC32OCCO4)s1
InChIInChI=1S/C40H52O4S4/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/h19-22,27-28H,3-18,23-26H2,1-2H3
InChIKeyBCDAUSXHKLGLQH-UHFFFAOYSA-N
MW725.12 g/mol
LogP12.93
Rot. Bonds18

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-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 (PubChem CID 90324252) has the molecular formula C40H52O4S4 and a molecular weight of 725.12 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.

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
PubChem CID90324252
Molecular FormulaC40H52O4S4
Molecular Weight725.12 g/mol
Exact Mass724.27
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
SMILESCCCCCCCCCc1ccc(-c2cc3c(s2)-c2sc(-c4ccc(CCCCCCCCC)s4)cc2C24OCCOC32OCCO4)s1
InChIInChI=1S/C40H52O4S4/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/h19-22,27-28H,3-18,23-26H2,1-2H3
InChIKeyBCDAUSXHKLGLQH-UHFFFAOYSA-N
XLogP12.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.12
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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?
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 (CID 90324252) 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.
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?
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 is CCCCCCCCCc1ccc(-c2cc3c(s2)-c2sc(-c4ccc(CCCCCCCCC)s4)cc2C24OCCOC32OCCO4)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?
The InChIKey is BCDAUSXHKLGLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52O4S4/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/h19-22,27-28H,3-18,23-26H2,1-2H3.
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-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 has a molecular weight of 725.12 g/mol, XLogP of 12.93, 18 rotatable bonds, 0 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 90324252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).