9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene

C86H94 — CID 102366026

IUPAC9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
SMILESCCCCC(CC)Cc1ccc(C#Cc2cc3c4c5c(cccc25)C(C#Cc2ccc(CC(CC)CCCC)cc2)c2cc(C#Cc5ccc(CC(CC)CCCC)cc5)c5cccc(c5c2-4)C3C#Cc2ccc(CC(CC)CCCC)cc2)cc1
InChIInChI=1S/C86H94/c1-9-17-23-61(13-5)55-69-39-31-65(32-40-69)47-51-73-59-81-77(53-49-67-35-43-71(44-36-67)57-63(15-7)25-19-11-3)80-30-22-28-76-74(52-48-66-33-41-70(42-34-66)56-62(14-6)24-18-10-2)60-82-78(79-29-21-27-75(73)83(79)85(81)86(82)84(76)80)54-50-68-37-45-72(46-38-68)58-64(16-8)26-20-12-4/h21-22,27-46,59-64,77-78H,9-20,23-26,55-58H2,1-8H3
InChIKeyCZZZRSSSJDOQSJ-UHFFFAOYSA-N
MW1127.70 g/mol
LogP22.49
Rot. Bonds24

About 9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene

9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene (PubChem CID 102366026) has the molecular formula C86H94 and a molecular weight of 1127.70 g/mol. Its IUPAC name is 9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene.

Molecular Properties

Compound Name9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
PubChem CID102366026
Molecular FormulaC86H94
Molecular Weight1127.70 g/mol
Exact Mass1126.74
IUPAC Name9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
SMILESCCCCC(CC)Cc1ccc(C#Cc2cc3c4c5c(cccc25)C(C#Cc2ccc(CC(CC)CCCC)cc2)c2cc(C#Cc5ccc(CC(CC)CCCC)cc5)c5cccc(c5c2-4)C3C#Cc2ccc(CC(CC)CCCC)cc2)cc1
InChIInChI=1S/C86H94/c1-9-17-23-61(13-5)55-69-39-31-65(32-40-69)47-51-73-59-81-77(53-49-67-35-43-71(44-36-67)57-63(15-7)25-19-11-3)80-30-22-28-76-74(52-48-66-33-41-70(42-34-66)56-62(14-6)24-18-10-2)60-82-78(79-29-21-27-75(73)83(79)85(81)86(82)84(76)80)54-50-68-37-45-72(46-38-68)58-64(16-8)26-20-12-4/h21-22,27-46,59-64,77-78H,9-20,23-26,55-58H2,1-8H3
InChIKeyCZZZRSSSJDOQSJ-UHFFFAOYSA-N
XLogP22.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.70
LogP ≤ 522.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene with MolForge

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Related Compounds

9,18-bis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione
CID 102366018
1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene
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1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
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1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene
CID 102054332
1-ethoxy-4-(2-ethylhexyl)benzene
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CID 101111416
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1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene
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1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112430
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Frequently Asked Questions

What is the IUPAC name of 9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
The IUPAC name of 9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene (CID 102366026) is 9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene.
What is the SMILES notation for 9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
The canonical SMILES for 9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene is CCCCC(CC)Cc1ccc(C#Cc2cc3c4c5c(cccc25)C(C#Cc2ccc(CC(CC)CCCC)cc2)c2cc(C#Cc5ccc(CC(CC)CCCC)cc5)c5cccc(c5c2-4)C3C#Cc2ccc(CC(CC)CCCC)cc2)cc1.
What is the InChIKey of 9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
The InChIKey is CZZZRSSSJDOQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H94/c1-9-17-23-61(13-5)55-69-39-31-65(32-40-69)47-51-73-59-81-77(53-49-67-35-43-71(44-36-67)57-63(15-7)25-19-11-3)80-30-22-28-76-74(52-48-66-33-41-70(42-34-66)56-62(14-6)24-18-10-2)60-82-78(79-29-21-27-75(73)83(79)85(81)86(82)84(76)80)54-50-68-37-45-72(46-38-68)58-64(16-8)26-20-12-4/h21-22,27-46,59-64,77-78H,9-20,23-26,55-58H2,1-8H3.
What are the key properties of 9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?
9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene has a molecular weight of 1127.70 g/mol, XLogP of 22.49, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12,18,22-tetrakis[2-[4-(2-ethylhexyl)phenyl]ethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene is sourced from PubChem (CID 102366026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).