[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

C79H69ISi — CID 102272054

IUPAC[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
SMILESCCCCc1c2cccc(C#Cc3cccc4cc5cccc(I)c5cc34)c2cc2c(C#Cc3cccc4cc5cccc(C#Cc6cccc7c(CCCC)c8cccc([Si](C(C)C)(C(C)C)C(C)C)c8cc67)c5cc34)cccc12
InChIInChI=1S/C79H69ISi/c1-9-11-31-64-66-33-16-24-57(73(66)49-74-58(25-17-34-67(64)74)43-41-56-23-15-29-62-46-63-30-19-37-78(80)76(63)48-72(56)62)42-39-54-21-13-27-60-45-61-28-14-22-55(71(61)47-70(54)60)40-44-59-26-18-35-68-65(32-12-10-2)69-36-20-38-79(77(69)50-75(59)68)81(51(3)4,52(5)6)53(7)8/h13-30,33-38,45-53H,9-12,31-32H2,1-8H3
InChIKeyGOCJLRFSFDNDTB-UHFFFAOYSA-N
MW1173.41 g/mol
LogP21.29
Rot. Bonds10

About [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

[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 (PubChem CID 102272054) has the molecular formula C79H69ISi and a molecular weight of 1173.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID102272054
Molecular FormulaC79H69ISi
Molecular Weight1173.41 g/mol
Exact Mass1172.42
IUPAC Name[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
SMILESCCCCc1c2cccc(C#Cc3cccc4cc5cccc(I)c5cc34)c2cc2c(C#Cc3cccc4cc5cccc(C#Cc6cccc7c(CCCC)c8cccc([Si](C(C)C)(C(C)C)C(C)C)c8cc67)c5cc34)cccc12
InChIInChI=1S/C79H69ISi/c1-9-11-31-64-66-33-16-24-57(73(66)49-74-58(25-17-34-67(64)74)43-41-56-23-15-29-62-46-63-30-19-37-78(80)76(63)48-72(56)62)42-39-54-21-13-27-60-45-61-28-14-22-55(71(61)47-70(54)60)40-44-59-26-18-35-68-65(32-12-10-2)69-36-20-38-79(77(69)50-75(59)68)81(51(3)4,52(5)6)53(7)8/h13-30,33-38,45-53H,9-12,31-32H2,1-8H3
InChIKeyGOCJLRFSFDNDTB-UHFFFAOYSA-N
XLogP21.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.41
LogP ≤ 521.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

10-butyl-1-ethynyl-8-[2-(8-iodoanthracen-1-yl)ethynyl]anthracene
CID 102371910
tri(propan-2-yl)-[10-propan-2-yl-8-[2-[8-[2-[10-propan-2-yl-8-[2-[8-[2-[10-propan-2-yl-8-[2-[8-[2-[10-propan-2-yl-8-tri(propan-2-yl)silylanthracen-1-yl]ethynyl]anthracen-1-yl]ethynyl]anthracen-1-yl]ethynyl]anthracen-1-yl]ethynyl]anthracen-1-yl]ethynyl]anthracen-1-yl]ethynyl]anthracen-1-yl]silane
CID 101355529
1,2-dibutyl-3-propan-2-ylnaphthalene
CID 154241338
1,2,3,4,6,11-hexabutyltetracene
CID 102079773
9,10-dibutylanthracene
CID 605822
tri(propan-2-yl)-[5-tri(propan-2-yl)silylnaphthalen-1-yl]silane
CID 169050028
6,11-dibutyl-1,2,3,4-tetraethyltetracene
CID 58766221
tri(propan-2-yl)-[2-[8-[8-[8-[2-tri(propan-2-yl)silylethynyl]anthracen-1-yl]anthracen-1-yl]anthracen-1-yl]ethynyl]silane
CID 101376385
9-butylacridine
CID 606127
1,8-bis(prop-1-ynyl)anthracene
CID 122211067
1,2,3,4-tetrabutylpentacene
CID 22061721
63,66-dibutyltridecacyclo[48.6.6.223,26.18,12.139,43.04,9.011,16.019,24.035,40.042,47.051,56.057,62.030,64]hexahexaconta-1(56),4,6,8(66),9,11(16),12,14,19,21,23(65),24,26(64),27,29,35(40),36,38,41,43(63),44,46,50,52,54,57,59,61-octacosaen-2,17,31,33,48-pentayne
CID 102299438

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCc1c2cccc(C#Cc3cccc4cc5cccc(I)c5cc34)c2cc2c(C#Cc3cccc4cc5cccc(C#Cc6cccc7c(CCCC)c8cccc([Si](C(C)C)(C(C)C)C(C)C)c8cc67)c5cc34)cccc12.
What is the InChIKey of [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?
The InChIKey is GOCJLRFSFDNDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H69ISi/c1-9-11-31-64-66-33-16-24-57(73(66)49-74-58(25-17-34-67(64)74)43-41-56-23-15-29-62-46-63-30-19-37-78(80)76(63)48-72(56)62)42-39-54-21-13-27-60-45-61-28-14-22-55(71(61)47-70(54)60)40-44-59-26-18-35-68-65(32-12-10-2)69-36-20-38-79(77(69)50-75(59)68)81(51(3)4,52(5)6)53(7)8/h13-30,33-38,45-53H,9-12,31-32H2,1-8H3.
What are the key properties of [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?
[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 has a molecular weight of 1173.41 g/mol, XLogP of 21.29, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 102272054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).