8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene

C52H46O2 — CID 88555061

IUPAC8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
SMILESCCCCCCOc1ccc(C#Cc2c3ccccc3c3ccc4c(C#Cc5ccc(OCCCCCC)cc5)c5ccccc5c5ccc2c3c45)cc1
InChIInChI=1S/C52H46O2/c1-3-5-7-13-35-53-39-25-19-37(20-26-39)23-29-45-41-15-9-11-17-43(41)47-32-34-50-46(30-24-38-21-27-40(28-22-38)54-36-14-8-6-4-2)42-16-10-12-18-44(42)48-31-33-49(45)51(47)52(48)50/h9-12,15-22,25-28,31-34H,3-8,13-14,35-36H2,1-2H3
InChIKeyMQDXVIISTZJKHP-UHFFFAOYSA-N
MW702.94 g/mol
LogP13.61
Rot. Bonds12

About 8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene

8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene (PubChem CID 88555061) has the molecular formula C52H46O2 and a molecular weight of 702.94 g/mol. Its IUPAC name is 8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene.

Molecular Properties

Compound Name8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
PubChem CID88555061
Molecular FormulaC52H46O2
Molecular Weight702.94 g/mol
Exact Mass702.35
IUPAC Name8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
SMILESCCCCCCOc1ccc(C#Cc2c3ccccc3c3ccc4c(C#Cc5ccc(OCCCCCC)cc5)c5ccccc5c5ccc2c3c45)cc1
InChIInChI=1S/C52H46O2/c1-3-5-7-13-35-53-39-25-19-37(20-26-39)23-29-45-41-15-9-11-17-43(41)47-32-34-50-46(30-24-38-21-27-40(28-22-38)54-36-14-8-6-4-2)42-16-10-12-18-44(42)48-31-33-49(45)51(47)52(48)50/h9-12,15-22,25-28,31-34H,3-8,13-14,35-36H2,1-2H3
InChIKeyMQDXVIISTZJKHP-UHFFFAOYSA-N
XLogP13.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.94
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene
CID 132531033
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1,2,3,4-tetrapentoxytriphenylene
CID 172779931
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
3-[4-[2-[3-tert-butyl-10-[2-[4-(3-hydroxypropoxy)phenyl]ethynyl]anthracen-9-yl]ethynyl]phenoxy]propan-1-ol
CID 166107967
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene?
The IUPAC name of 8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene (CID 88555061) is 8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene.
What is the SMILES notation for 8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene?
The canonical SMILES for 8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene is CCCCCCOc1ccc(C#Cc2c3ccccc3c3ccc4c(C#Cc5ccc(OCCCCCC)cc5)c5ccccc5c5ccc2c3c45)cc1.
What is the InChIKey of 8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene?
The InChIKey is MQDXVIISTZJKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46O2/c1-3-5-7-13-35-53-39-25-19-37(20-26-39)23-29-45-41-15-9-11-17-43(41)47-32-34-50-46(30-24-38-21-27-40(28-22-38)54-36-14-8-6-4-2)42-16-10-12-18-44(42)48-31-33-49(45)51(47)52(48)50/h9-12,15-22,25-28,31-34H,3-8,13-14,35-36H2,1-2H3.
What are the key properties of 8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene?
8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene has a molecular weight of 702.94 g/mol, XLogP of 13.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene is sourced from PubChem (CID 88555061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).