2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene

C34H20S2 — CID 58411506

IUPAC2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene
SMILESc1csc(-c2ccc3c(ccc4c3ccc3c5ccc6cc(-c7cccs7)ccc6c5ccc43)c2)c1
InChIInChI=1S/C34H20S2/c1-3-33(35-17-1)23-7-9-25-21(19-23)5-11-29-27(25)13-15-32-30-12-6-22-20-24(34-4-2-18-36-34)8-10-26(22)28(30)14-16-31(29)32/h1-20H
InChIKeyMAXQTCGSRXLRKE-UHFFFAOYSA-N
MW492.67 g/mol
LogP10.91
Rot. Bonds2

About 2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene

2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene (PubChem CID 58411506) has the molecular formula C34H20S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene.

Molecular Properties

Compound Name2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene
PubChem CID58411506
Molecular FormulaC34H20S2
Molecular Weight492.67 g/mol
Exact Mass492.10
IUPAC Name2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene
SMILESc1csc(-c2ccc3c(ccc4c3ccc3c5ccc6cc(-c7cccs7)ccc6c5ccc43)c2)c1
InChIInChI=1S/C34H20S2/c1-3-33(35-17-1)23-7-9-25-21(19-23)5-11-29-27(25)13-15-32-30-12-6-22-20-24(34-4-2-18-36-34)8-10-26(22)28(30)14-16-31(29)32/h1-20H
InChIKeyMAXQTCGSRXLRKE-UHFFFAOYSA-N
XLogP10.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene?
The IUPAC name of 2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene (CID 58411506) is 2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene.
What is the SMILES notation for 2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene?
The canonical SMILES for 2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene is c1csc(-c2ccc3c(ccc4c3ccc3c5ccc6cc(-c7cccs7)ccc6c5ccc43)c2)c1.
What is the InChIKey of 2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene?
The InChIKey is MAXQTCGSRXLRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20S2/c1-3-33(35-17-1)23-7-9-25-21(19-23)5-11-29-27(25)13-15-32-30-12-6-22-20-24(34-4-2-18-36-34)8-10-26(22)28(30)14-16-31(29)32/h1-20H.
What are the key properties of 2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene?
2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene has a molecular weight of 492.67 g/mol, XLogP of 10.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene is sourced from PubChem (CID 58411506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).