2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene

C32H18S4 — CID 87695295

IUPAC2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene
SMILESc1csc(-c2c(-c3cccs3)c3ccc4cccc5cc(-c6cccs6)c(c2-c2cccs2)c3c45)c1
InChIInChI=1S/C32H18S4/c1-6-19-12-13-21-28(24-9-3-15-34-24)31(25-10-4-16-35-25)32(26-11-5-17-36-26)30-22(23-8-2-14-33-23)18-20(7-1)27(19)29(21)30/h1-18H
InChIKeyHXLMOKSURUVWMH-UHFFFAOYSA-N
MW530.76 g/mol
LogP11.50
Rot. Bonds4

About 2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene

2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene (PubChem CID 87695295) has the molecular formula C32H18S4 and a molecular weight of 530.76 g/mol. Its IUPAC name is 2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene.

Molecular Properties

Compound Name2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene
PubChem CID87695295
Molecular FormulaC32H18S4
Molecular Weight530.76 g/mol
Exact Mass530.03
IUPAC Name2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene
SMILESc1csc(-c2c(-c3cccs3)c3ccc4cccc5cc(-c6cccs6)c(c2-c2cccs2)c3c45)c1
InChIInChI=1S/C32H18S4/c1-6-19-12-13-21-28(24-9-3-15-34-24)31(25-10-4-16-35-25)32(26-11-5-17-36-26)30-22(23-8-2-14-33-23)18-20(7-1)27(19)29(21)30/h1-18H
InChIKeyHXLMOKSURUVWMH-UHFFFAOYSA-N
XLogP11.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 511.50
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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Related Compounds

2-benzo[a]anthracen-1-ylthiophene
CID 134811682
5,14-dithiophen-2-yl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene
CID 87359373
2-[1-(2-thiophen-2-ylnaphthalen-1-yl)naphthalen-2-yl]thiophene
CID 71444357
1,3,6,8-tetrathiophen-2-ylpyrene-2,7-diol
CID 163210788
2-(7-methoxynaphthalen-1-yl)thiophene
CID 57250783
4-thiophen-2-yl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 175100091
9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium
CID 167527248
2-(10-naphthalen-1-ylanthracen-9-yl)thiophene
CID 89341887
2-(9,10-dinaphthalen-2-yl-6-thiophen-2-ylanthracen-2-yl)thiophene
CID 59342673
undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene
CID 123971114
2-(4-thiophen-2-ylnaphthalen-1-yl)thiophene
CID 824513
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene?
The IUPAC name of 2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene (CID 87695295) is 2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene.
What is the SMILES notation for 2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene?
The canonical SMILES for 2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene is c1csc(-c2c(-c3cccs3)c3ccc4cccc5cc(-c6cccs6)c(c2-c2cccs2)c3c45)c1.
What is the InChIKey of 2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene?
The InChIKey is HXLMOKSURUVWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18S4/c1-6-19-12-13-21-28(24-9-3-15-34-24)31(25-10-4-16-35-25)32(26-11-5-17-36-26)30-22(23-8-2-14-33-23)18-20(7-1)27(19)29(21)30/h1-18H.
What are the key properties of 2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene?
2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene has a molecular weight of 530.76 g/mol, XLogP of 11.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene is sourced from PubChem (CID 87695295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).