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

C40H40O — CID 89117067

IUPAC17-[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
SMILESCCCCCCCCCCCCc1ccc(C#Cc2ccc3cc4c(ccc5c6ccoc6ccc45)cc3c2)cc1
InChIInChI=1S/C40H40O/c1-2-3-4-5-6-7-8-9-10-11-12-30-13-15-31(16-14-30)17-18-32-19-20-33-29-39-34(28-35(33)27-32)21-22-36-37(39)23-24-40-38(36)25-26-41-40/h13-16,19-29H,2-12H2,1H3
InChIKeyNADUGHDQJZWBEB-UHFFFAOYSA-N
MW536.76 g/mol
LogP11.76
Rot. Bonds11

About 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

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 (PubChem CID 89117067) has the molecular formula C40H40O and a molecular weight of 536.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-[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
PubChem CID89117067
Molecular FormulaC40H40O
Molecular Weight536.76 g/mol
Exact Mass536.31
IUPAC Name17-[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
SMILESCCCCCCCCCCCCc1ccc(C#Cc2ccc3cc4c(ccc5c6ccoc6ccc45)cc3c2)cc1
InChIInChI=1S/C40H40O/c1-2-3-4-5-6-7-8-9-10-11-12-30-13-15-31(16-14-30)17-18-32-19-20-33-29-39-34(28-35(33)27-32)21-22-36-37(39)23-24-40-38(36)25-26-41-40/h13-16,19-29H,2-12H2,1H3
InChIKeyNADUGHDQJZWBEB-UHFFFAOYSA-N
XLogP11.76
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 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 with MolForge

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Related Compounds

17-tetradecyl-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 90260121
17-nonyl-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 90260100
17-butyl-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 89117036
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
2-ethyl-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912598
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
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
2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
2-ethyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912588
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-(4-pentylphenyl)naphthalene
CID 139876040
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCc1ccc(C#Cc2ccc3cc4c(ccc5c6ccoc6ccc45)cc3c2)cc1.
What is the InChIKey of 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?
The InChIKey is NADUGHDQJZWBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O/c1-2-3-4-5-6-7-8-9-10-11-12-30-13-15-31(16-14-30)17-18-32-19-20-33-29-39-34(28-35(33)27-32)21-22-36-37(39)23-24-40-38(36)25-26-41-40/h13-16,19-29H,2-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 536.76 g/mol, XLogP of 11.76, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89117067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).