3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C52H54O2 — CID 22677063

IUPAC3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCC)cc3)c3c2C2c4ccccc4C3c3ccccc32)cc1
InChIInChI=1S/C52H54O2/c1-3-5-7-9-11-17-37-53-43-33-25-39(26-34-43)23-29-41-31-32-42(30-24-40-27-35-44(36-28-40)54-38-18-12-10-8-6-4-2)50-49(41)51-45-19-13-15-21-47(45)52(50)48-22-16-14-20-46(48)51/h13-16,19-22,25-28,31-36,51-52H,3-12,17-18,37-38H2,1-2H3
InChIKeyNILSBVRIGBMXHH-UHFFFAOYSA-N
MW711.00 g/mol
LogP12.95
Rot. Bonds16

About 3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 22677063) has the molecular formula C52H54O2 and a molecular weight of 711.00 g/mol. Its IUPAC name is 3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID22677063
Molecular FormulaC52H54O2
Molecular Weight711.00 g/mol
Exact Mass710.41
IUPAC Name3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCC)cc3)c3c2C2c4ccccc4C3c3ccccc32)cc1
InChIInChI=1S/C52H54O2/c1-3-5-7-9-11-17-37-53-43-33-25-39(26-34-43)23-29-41-31-32-42(30-24-40-27-35-44(36-28-40)54-38-18-12-10-8-6-4-2)50-49(41)51-45-19-13-15-21-47(45)52(50)48-22-16-14-20-46(48)51/h13-16,19-22,25-28,31-36,51-52H,3-12,17-18,37-38H2,1-2H3
InChIKeyNILSBVRIGBMXHH-UHFFFAOYSA-N
XLogP12.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.00
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene with MolForge

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Related Compounds

3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 101215302
3-ethynyl-14-[2-(4-octoxyphenyl)ethynyl]nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
CID 102126093
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 15320335
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
pentoxybenzene;undecane
CID 174778179
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 22677063) is 3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is CCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCC)cc3)c3c2C2c4ccccc4C3c3ccccc32)cc1.
What is the InChIKey of 3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The InChIKey is NILSBVRIGBMXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54O2/c1-3-5-7-9-11-17-37-53-43-33-25-39(26-34-43)23-29-41-31-32-42(30-24-40-27-35-44(36-28-40)54-38-18-12-10-8-6-4-2)50-49(41)51-45-19-13-15-21-47(45)52(50)48-22-16-14-20-46(48)51/h13-16,19-22,25-28,31-36,51-52H,3-12,17-18,37-38H2,1-2H3.
What are the key properties of 3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 711.00 g/mol, XLogP of 12.95, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 22677063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).