10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene

C36H25I — CID 102371910

IUPAC10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene
SMILESC#Cc1cccc2c(CCCC)c3cccc(C#Cc4cccc5cc6cccc(I)c6cc45)c3cc12
InChIInChI=1S/C36H25I/c1-3-5-15-29-30-16-7-10-24(4-2)33(30)23-34-26(12-8-17-31(29)34)20-19-25-11-6-13-27-21-28-14-9-18-36(37)35(28)22-32(25)27/h2,6-14,16-18,21-23H,3,5,15H2,1H3
InChIKeyBIJYPBUZCFAWFX-UHFFFAOYSA-N
MW584.50 g/mol
LogP9.63
Rot. Bonds3

About 10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene

10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene (PubChem CID 102371910) has the molecular formula C36H25I and a molecular weight of 584.50 g/mol. Its IUPAC name is 10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene.

Molecular Properties

Compound Name10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene
PubChem CID102371910
Molecular FormulaC36H25I
Molecular Weight584.50 g/mol
Exact Mass584.10
IUPAC Name10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene
SMILESC#Cc1cccc2c(CCCC)c3cccc(C#Cc4cccc5cc6cccc(I)c6cc45)c3cc12
InChIInChI=1S/C36H25I/c1-3-5-15-29-30-16-7-10-24(4-2)33(30)23-34-26(12-8-17-31(29)34)20-19-25-11-6-13-27-21-28-14-9-18-36(37)35(28)22-32(25)27/h2,6-14,16-18,21-23H,3,5,15H2,1H3
InChIKeyBIJYPBUZCFAWFX-UHFFFAOYSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.50
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[10-butyl-8-[2-[8-[2-[10-butyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracen-1-yl]ethynyl]anthracen-1-yl]ethynyl]anthracen-1-yl]-tri(propan-2-yl)silane
CID 102272054
1,2,3,4,6,11-hexabutyltetracene
CID 102079773
1-ethynyl-6,13-bis(4-pentylphenyl)pentacene
CID 140513754
9,10-dibutylanthracene
CID 605822
6,11-dibutyl-1,2,3,4-tetraethyltetracene
CID 58766221
CID 174880137
CID 174880137
1,8-bis(prop-1-ynyl)anthracene
CID 122211067
1,2,3,4-tetrabutylpentacene
CID 22061721
69,70,71,72-tetrabutyltridecacyclo[63.3.1.114,18.131,35.148,52.05,68.010,15.017,22.027,32.034,39.044,49.051,56.061,66]doheptaconta-1(69),2,4,10(15),11,13,16,18(72),19,21,27,29,31(71),32,34(39),35,37,44,46,48(70),49,51(56),52,54,61(66),62,64,67-octacosaen-6,8,23,25,40,42,57,59-octayne
CID 101355531
33-dodecylheptacyclo[27.3.1.112,16.05,32.08,13.015,20.025,30]tetratriaconta-1(33),2,4,8,10,12,14,16(34),17,19,25(30),26,28,31-tetradecaen-6,21,23-triyne
CID 122220877
1,8-bis(2-bromoethynyl)anthracene
CID 71401703
9-butyl-10-methylanthracene
CID 22754688

Frequently Asked Questions

What is the IUPAC name of 10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene?
The IUPAC name of 10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene (CID 102371910) is 10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene.
What is the SMILES notation for 10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene?
The canonical SMILES for 10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene is C#Cc1cccc2c(CCCC)c3cccc(C#Cc4cccc5cc6cccc(I)c6cc45)c3cc12.
What is the InChIKey of 10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene?
The InChIKey is BIJYPBUZCFAWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25I/c1-3-5-15-29-30-16-7-10-24(4-2)33(30)23-34-26(12-8-17-31(29)34)20-19-25-11-6-13-27-21-28-14-9-18-36(37)35(28)22-32(25)27/h2,6-14,16-18,21-23H,3,5,15H2,1H3.
What are the key properties of 10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene?
10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene has a molecular weight of 584.50 g/mol, XLogP of 9.63, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene is sourced from PubChem (CID 102371910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).