1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene

C198H197I — CID 101447775

IUPAC1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene
SMILESCC(C)(C)c1cc(C#Cc2cc(C#Cc3cc(C#Cc4ccc(C#Cc5cc(I)cc(C#Cc6ccc(C#Cc7cc(C#Cc8cc(C#Cc9cc(C(C)(C)C)cc(C(C)(C)C)c9)cc(C#Cc9cc(C(C)(C)C)cc(C(C)(C)C)c9)c8)cc(C#Cc8cc(C#Cc9cc(C(C)(C)C)cc(C(C)(C)C)c9)cc(C#Cc9cc(C(C)(C)C)cc(C(C)(C)C)c9)c8)c7)cc6)c5)cc4)cc(C#Cc4cc(C#Cc5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(C#Cc5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)c3)cc(C#Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C198H197I/c1-183(2,3)166-108-158(109-167(126-166)184(4,5)6)81-73-148-95-144(96-149(103-148)74-82-159-110-168(185(7,8)9)127-169(111-159)186(10,11)12)69-65-140-89-138(90-141(93-140)66-70-145-97-150(75-83-160-112-170(187(13,14)15)128-171(113-160)188(16,17)18)104-151(98-145)76-84-161-114-172(189(19,20)21)129-173(115-161)190(22,23)24)61-57-134-49-53-136(54-50-134)59-63-156-107-157(125-182(199)124-156)64-60-137-55-51-135(52-56-137)58-62-139-91-142(67-71-146-99-152(77-85-162-116-174(191(25,26)27)130-175(117-162)192(28,29)30)105-153(100-146)78-86-163-118-176(193(31,32)33)131-177(119-163)194(34,35)36)94-143(92-139)68-72-147-101-154(79-87-164-120-178(195(37,38)39)132-179(121-164)196(40,41)42)106-155(102-147)80-88-165-122-180(197(43,44)45)133-181(123-165)198(46,47)48/h49-56,89-133H,1-48H3
InChIKeyIIFZQNAUUITOFO-UHFFFAOYSA-N
MW2703.66 g/mol
LogP45.45
Rot. Bonds

About 1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene

1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene (PubChem CID 101447775) has the molecular formula C198H197I and a molecular weight of 2703.66 g/mol. Its IUPAC name is 1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene.

Molecular Properties

Compound Name1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene
PubChem CID101447775
Molecular FormulaC198H197I
Molecular Weight2703.66 g/mol
Exact Mass2701.45
IUPAC Name1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene
SMILESCC(C)(C)c1cc(C#Cc2cc(C#Cc3cc(C#Cc4ccc(C#Cc5cc(I)cc(C#Cc6ccc(C#Cc7cc(C#Cc8cc(C#Cc9cc(C(C)(C)C)cc(C(C)(C)C)c9)cc(C#Cc9cc(C(C)(C)C)cc(C(C)(C)C)c9)c8)cc(C#Cc8cc(C#Cc9cc(C(C)(C)C)cc(C(C)(C)C)c9)cc(C#Cc9cc(C(C)(C)C)cc(C(C)(C)C)c9)c8)c7)cc6)c5)cc4)cc(C#Cc4cc(C#Cc5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(C#Cc5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)c3)cc(C#Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C198H197I/c1-183(2,3)166-108-158(109-167(126-166)184(4,5)6)81-73-148-95-144(96-149(103-148)74-82-159-110-168(185(7,8)9)127-169(111-159)186(10,11)12)69-65-140-89-138(90-141(93-140)66-70-145-97-150(75-83-160-112-170(187(13,14)15)128-171(113-160)188(16,17)18)104-151(98-145)76-84-161-114-172(189(19,20)21)129-173(115-161)190(22,23)24)61-57-134-49-53-136(54-50-134)59-63-156-107-157(125-182(199)124-156)64-60-137-55-51-135(52-56-137)58-62-139-91-142(67-71-146-99-152(77-85-162-116-174(191(25,26)27)130-175(117-162)192(28,29)30)105-153(100-146)78-86-163-118-176(193(31,32)33)131-177(119-163)194(34,35)36)94-143(92-139)68-72-147-101-154(79-87-164-120-178(195(37,38)39)132-179(121-164)196(40,41)42)106-155(102-147)80-88-165-122-180(197(43,44)45)133-181(123-165)198(46,47)48/h49-56,89-133H,1-48H3
InChIKeyIIFZQNAUUITOFO-UHFFFAOYSA-N
XLogP45.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms199
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002703.66
LogP ≤ 545.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene with MolForge

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Related Compounds

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[3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid
CID 86087482
4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde
CID 11512413
[4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum
CID 20609333
2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+)
CID 15977422
3,5-ditert-butylbenzonitrile
CID 3682565
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
4-(3-ethynylphenyl)-2-methylbut-3-yn-2-ol;1-iodo-4-[tris(4-iodophenyl)methyl]benzene;2-methyl-4-[3-[2-[4-[tris[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]but-3-yn-2-ol
CID 161393470
1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene
CID 162536309
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
CID 101464376
copper(1+);1,3-ditert-butyl-5-ethynylbenzene
CID 152753301
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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene?
The IUPAC name of 1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene (CID 101447775) is 1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene.
What is the SMILES notation for 1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene?
The canonical SMILES for 1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene is CC(C)(C)c1cc(C#Cc2cc(C#Cc3cc(C#Cc4ccc(C#Cc5cc(I)cc(C#Cc6ccc(C#Cc7cc(C#Cc8cc(C#Cc9cc(C(C)(C)C)cc(C(C)(C)C)c9)cc(C#Cc9cc(C(C)(C)C)cc(C(C)(C)C)c9)c8)cc(C#Cc8cc(C#Cc9cc(C(C)(C)C)cc(C(C)(C)C)c9)cc(C#Cc9cc(C(C)(C)C)cc(C(C)(C)C)c9)c8)c7)cc6)c5)cc4)cc(C#Cc4cc(C#Cc5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(C#Cc5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)c3)cc(C#Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene?
The InChIKey is IIFZQNAUUITOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C198H197I/c1-183(2,3)166-108-158(109-167(126-166)184(4,5)6)81-73-148-95-144(96-149(103-148)74-82-159-110-168(185(7,8)9)127-169(111-159)186(10,11)12)69-65-140-89-138(90-141(93-140)66-70-145-97-150(75-83-160-112-170(187(13,14)15)128-171(113-160)188(16,17)18)104-151(98-145)76-84-161-114-172(189(19,20)21)129-173(115-161)190(22,23)24)61-57-134-49-53-136(54-50-134)59-63-156-107-157(125-182(199)124-156)64-60-137-55-51-135(52-56-137)58-62-139-91-142(67-71-146-99-152(77-85-162-116-174(191(25,26)27)130-175(117-162)192(28,29)30)105-153(100-146)78-86-163-118-176(193(31,32)33)131-177(119-163)194(34,35)36)94-143(92-139)68-72-147-101-154(79-87-164-120-178(195(37,38)39)132-179(121-164)196(40,41)42)106-155(102-147)80-88-165-122-180(197(43,44)45)133-181(123-165)198(46,47)48/h49-56,89-133H,1-48H3.
What are the key properties of 1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene?
1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene has a molecular weight of 2703.66 g/mol, XLogP of 45.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene is sourced from PubChem (CID 101447775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).