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

C54H50O2 — CID 102366018

IUPAC9,18-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
SMILESCCCCC(CC)Cc1ccc(C#Cc2cc3c4c5c2cccc5c(=O)c2cc(C#Cc5ccc(CC(CC)CCCC)cc5)c5cccc(c3=O)c5c2-4)cc1
InChIInChI=1S/C54H50O2/c1-5-9-13-35(7-3)31-39-23-19-37(20-24-39)27-29-41-33-47-51-49-43(41)15-11-17-45(49)54(56)48-34-42(44-16-12-18-46(53(47)55)50(44)52(48)51)30-28-38-21-25-40(26-22-38)32-36(8-4)14-10-6-2/h11-12,15-26,33-36H,5-10,13-14,31-32H2,1-4H3
InChIKeyYJODXIMXDKCWQA-UHFFFAOYSA-N
MW730.99 g/mol
LogP12.76
Rot. Bonds12

About 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

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 (PubChem CID 102366018) has the molecular formula C54H50O2 and a molecular weight of 730.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,18-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
PubChem CID102366018
Molecular FormulaC54H50O2
Molecular Weight730.99 g/mol
Exact Mass730.38
IUPAC Name9,18-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
SMILESCCCCC(CC)Cc1ccc(C#Cc2cc3c4c5c2cccc5c(=O)c2cc(C#Cc5ccc(CC(CC)CCCC)cc5)c5cccc(c3=O)c5c2-4)cc1
InChIInChI=1S/C54H50O2/c1-5-9-13-35(7-3)31-39-23-19-37(20-24-39)27-29-41-33-47-51-49-43(41)15-11-17-45(49)54(56)48-34-42(44-16-12-18-46(53(47)55)50(44)52(48)51)30-28-38-21-25-40(26-22-38)32-36(8-4)14-10-6-2/h11-12,15-26,33-36H,5-10,13-14,31-32H2,1-4H3
InChIKeyYJODXIMXDKCWQA-UHFFFAOYSA-N
XLogP12.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.99
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene
CID 71404252
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene
CID 102054332
1-ethoxy-4-(2-ethylhexyl)benzene
CID 91334560
1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene
CID 101111416
2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid
CID 173098836
4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline
CID 145157801
6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione
CID 102216273
3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid
CID 175286901
10-[2-(3-aminophenyl)ethynyl]-14-(2-ethylhexyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
CID 146616274
1,4-bis[2-(4-butylphenyl)ethynyl]-2-methylnaphthalene
CID 123720306

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)Cc1ccc(C#Cc2cc3c4c5c2cccc5c(=O)c2cc(C#Cc5ccc(CC(CC)CCCC)cc5)c5cccc(c3=O)c5c2-4)cc1.
What is the InChIKey of 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?
The InChIKey is YJODXIMXDKCWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50O2/c1-5-9-13-35(7-3)31-39-23-19-37(20-24-39)27-29-41-33-47-51-49-43(41)15-11-17-45(49)54(56)48-34-42(44-16-12-18-46(53(47)55)50(44)52(48)51)30-28-38-21-25-40(26-22-38)32-36(8-4)14-10-6-2/h11-12,15-26,33-36H,5-10,13-14,31-32H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 730.99 g/mol, XLogP of 12.76, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102366018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).