3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene

C75H58O3S3 — CID 102299483

IUPAC3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene
SMILESc1csc(-c2cc(CCOCc3ccc4c(-c5c(OCCCCc6ccc7ccc8cccc9ccc6c7c89)ccc6ccccc56)c(OCCCCc5ccc6ccc7cccc8ccc5c6c78)ccc4c3)c(-c3cccs3)s2)c1
InChIInChI=1S/C75H58O3S3/c1-2-18-60-51(11-1)32-37-64(77-40-5-3-12-49-22-24-56-28-26-52-14-7-16-54-30-35-61(49)71(56)69(52)54)73(60)74-63-34-21-48(47-76-42-39-59-46-68(66-19-9-43-79-66)81-75(59)67-20-10-44-80-67)45-58(63)33-38-65(74)78-41-6-4-13-50-23-25-57-29-27-53-15-8-17-55-31-36-62(50)72(57)70(53)55/h1-2,7-11,14-38,43-46H,3-6,12-13,39-42,47H2
InChIKeyXQTGNJCEMPRLSC-UHFFFAOYSA-N
MW1103.49 g/mol
LogP21.54
Rot. Bonds20

About 3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene

3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene (PubChem CID 102299483) has the molecular formula C75H58O3S3 and a molecular weight of 1103.49 g/mol. Its IUPAC name is 3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene.

Molecular Properties

Compound Name3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene
PubChem CID102299483
Molecular FormulaC75H58O3S3
Molecular Weight1103.49 g/mol
Exact Mass1102.35
IUPAC Name3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene
SMILESc1csc(-c2cc(CCOCc3ccc4c(-c5c(OCCCCc6ccc7ccc8cccc9ccc6c7c89)ccc6ccccc56)c(OCCCCc5ccc6ccc7cccc8ccc5c6c78)ccc4c3)c(-c3cccs3)s2)c1
InChIInChI=1S/C75H58O3S3/c1-2-18-60-51(11-1)32-37-64(77-40-5-3-12-49-22-24-56-28-26-52-14-7-16-54-30-35-61(49)71(56)69(52)54)73(60)74-63-34-21-48(47-76-42-39-59-46-68(66-19-9-43-79-66)81-75(59)67-20-10-44-80-67)45-58(63)33-38-65(74)78-41-6-4-13-50-23-25-57-29-27-53-15-8-17-55-31-36-62(50)72(57)70(53)55/h1-2,7-11,14-38,43-46H,3-6,12-13,39-42,47H2
InChIKeyXQTGNJCEMPRLSC-UHFFFAOYSA-N
XLogP21.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.49
LogP ≤ 521.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene with MolForge

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Related Compounds

3-[2-[[6-decoxy-5-[2-decoxy-6-[2-(2,5-dithiophen-2-ylthiophen-3-yl)ethoxymethyl]naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene
CID 102098202
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene
CID 174996833
3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
CID 132551010
2-(1-hexylanthracen-9-yl)thiophene
CID 141284858
4-pyren-1-ylbutyl 2-thiophen-3-ylacetate
CID 132512690
2-[1-[2-[[4-[[1-[2-(2-hydroxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethanol
CID 169258581
(2R)-2-[[6-(methoxymethoxy)-5-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methoxymethyl]oxirane
CID 122215081
[4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid
CID 146652352

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene?
The IUPAC name of 3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene (CID 102299483) is 3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene.
What is the SMILES notation for 3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene?
The canonical SMILES for 3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene is c1csc(-c2cc(CCOCc3ccc4c(-c5c(OCCCCc6ccc7ccc8cccc9ccc6c7c89)ccc6ccccc56)c(OCCCCc5ccc6ccc7cccc8ccc5c6c78)ccc4c3)c(-c3cccs3)s2)c1.
What is the InChIKey of 3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene?
The InChIKey is XQTGNJCEMPRLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H58O3S3/c1-2-18-60-51(11-1)32-37-64(77-40-5-3-12-49-22-24-56-28-26-52-14-7-16-54-30-35-61(49)71(56)69(52)54)73(60)74-63-34-21-48(47-76-42-39-59-46-68(66-19-9-43-79-66)81-75(59)67-20-10-44-80-67)45-58(63)33-38-65(74)78-41-6-4-13-50-23-25-57-29-27-53-15-8-17-55-31-36-62(50)72(57)70(53)55/h1-2,7-11,14-38,43-46H,3-6,12-13,39-42,47H2.
What are the key properties of 3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene?
3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene has a molecular weight of 1103.49 g/mol, XLogP of 21.54, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-(4-pyren-1-ylbutoxy)-5-[2-(4-pyren-1-ylbutoxy)naphthalen-1-yl]naphthalen-2-yl]methoxy]ethyl]-2,5-dithiophen-2-ylthiophene is sourced from PubChem (CID 102299483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).