7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene

C41H42 — CID 159444791

IUPAC7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
SMILESCCCCCCCCCCCCc1ccc(C#CC2=Cc3c(ccc4c3ccc3cc5ccccc5cc34)C2)cc1
InChIInChI=1S/C41H42/c1-2-3-4-5-6-7-8-9-10-11-14-31-17-19-32(20-18-31)21-22-33-27-36-23-25-39-38(40(36)28-33)26-24-37-29-34-15-12-13-16-35(34)30-41(37)39/h12-13,15-20,23-26,28-30H,2-11,14,27H2,1H3
InChIKeyPAMCGKCRGXQMHU-UHFFFAOYSA-N
MW534.79 g/mol
LogP11.60
Rot. Bonds11

About 7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene

7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene (PubChem CID 159444791) has the molecular formula C41H42 and a molecular weight of 534.79 g/mol. Its IUPAC name is 7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene.

Molecular Properties

Compound Name7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
PubChem CID159444791
Molecular FormulaC41H42
Molecular Weight534.79 g/mol
Exact Mass534.33
IUPAC Name7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
SMILESCCCCCCCCCCCCc1ccc(C#CC2=Cc3c(ccc4c3ccc3cc5ccccc5cc34)C2)cc1
InChIInChI=1S/C41H42/c1-2-3-4-5-6-7-8-9-10-11-14-31-17-19-32(20-18-31)21-22-33-27-36-23-25-39-38(40(36)28-33)26-24-37-29-34-15-12-13-16-35(34)30-41(37)39/h12-13,15-20,23-26,28-30H,2-11,14,27H2,1H3
InChIKeyPAMCGKCRGXQMHU-UHFFFAOYSA-N
XLogP11.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene with MolForge

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Related Compounds

18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
17-[2-(4-dodecylphenyl)ethynyl]-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 89117067
17-[2-(4-decylphenyl)ethynyl]-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 89116997
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
7,17-dipropylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 158517712
octakis(17-methylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene);17-pentylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 158999863
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
2-ethyl-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912598
3-pentyl-13H-indeno[2,1-a]anthracene
CID 161429921
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
CID 19912422

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
The IUPAC name of 7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene (CID 159444791) is 7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene.
What is the SMILES notation for 7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
The canonical SMILES for 7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene is CCCCCCCCCCCCc1ccc(C#CC2=Cc3c(ccc4c3ccc3cc5ccccc5cc34)C2)cc1.
What is the InChIKey of 7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
The InChIKey is PAMCGKCRGXQMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42/c1-2-3-4-5-6-7-8-9-10-11-14-31-17-19-32(20-18-31)21-22-33-27-36-23-25-39-38(40(36)28-33)26-24-37-29-34-15-12-13-16-35(34)30-41(37)39/h12-13,15-20,23-26,28-30H,2-11,14,27H2,1H3.
What are the key properties of 7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene?
7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene has a molecular weight of 534.79 g/mol, XLogP of 11.60, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene is sourced from PubChem (CID 159444791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).