2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene

C42H28S4 — CID 89132821

IUPAC2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene
SMILESC1=CSC(c2ccc3c4ccc(-c5cccs5)cc4c4c5cc(-c6cccs6)ccc5c5ccc(C6CC=CS6)cc5c4c3c2)C1
InChIInChI=1S/C42H28S4/c1-5-37(43-17-1)25-9-13-29-30-14-10-27(39-7-3-19-45-39)23-35(30)42-36-24-28(40-8-4-20-46-40)12-16-32(36)31-15-11-26(38-6-2-18-44-38)22-34(31)41(42)33(29)21-25/h1-6,9-24,39-40H,7-8H2
InChIKeyPDYZRRQMCBDFDT-UHFFFAOYSA-N
MW660.95 g/mol
LogP14.29
Rot. Bonds4

About 2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene

2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene (PubChem CID 89132821) has the molecular formula C42H28S4 and a molecular weight of 660.95 g/mol. Its IUPAC name is 2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene.

Molecular Properties

Compound Name2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene
PubChem CID89132821
Molecular FormulaC42H28S4
Molecular Weight660.95 g/mol
Exact Mass660.11
IUPAC Name2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene
SMILESC1=CSC(c2ccc3c4ccc(-c5cccs5)cc4c4c5cc(-c6cccs6)ccc5c5ccc(C6CC=CS6)cc5c4c3c2)C1
InChIInChI=1S/C42H28S4/c1-5-37(43-17-1)25-9-13-29-30-14-10-27(39-7-3-19-45-39)23-35(30)42-36-24-28(40-8-4-20-46-40)12-16-32(36)31-15-11-26(38-6-2-18-44-38)22-34(31)41(42)33(29)21-25/h1-6,9-24,39-40H,7-8H2
InChIKeyPDYZRRQMCBDFDT-UHFFFAOYSA-N
XLogP14.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.95
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene?
The IUPAC name of 2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene (CID 89132821) is 2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene.
What is the SMILES notation for 2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene?
The canonical SMILES for 2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene is C1=CSC(c2ccc3c4ccc(-c5cccs5)cc4c4c5cc(-c6cccs6)ccc5c5ccc(C6CC=CS6)cc5c4c3c2)C1.
What is the InChIKey of 2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene?
The InChIKey is PDYZRRQMCBDFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28S4/c1-5-37(43-17-1)25-9-13-29-30-14-10-27(39-7-3-19-45-39)23-35(30)42-36-24-28(40-8-4-20-46-40)12-16-32(36)31-15-11-26(38-6-2-18-44-38)22-34(31)41(42)33(29)21-25/h1-6,9-24,39-40H,7-8H2.
What are the key properties of 2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene?
2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene has a molecular weight of 660.95 g/mol, XLogP of 14.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11,17-bis(2,3-dihydrothiophen-2-yl)-24-thiophen-2-yl-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]thiophene is sourced from PubChem (CID 89132821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).