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

C38H36S — CID 89116997

IUPAC17-[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
SMILESCCCCCCCCCCc1ccc(C#Cc2ccc3cc4c(ccc5c6ccsc6ccc45)cc3c2)cc1
InChIInChI=1S/C38H36S/c1-2-3-4-5-6-7-8-9-10-28-11-13-29(14-12-28)15-16-30-17-18-31-27-37-32(26-33(31)25-30)19-20-34-35(37)21-22-38-36(34)23-24-39-38/h11-14,17-27H,2-10H2,1H3
InChIKeyNOEBCSYZHNSVJZ-UHFFFAOYSA-N
MW524.77 g/mol
LogP11.44
Rot. Bonds9

About 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

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 (PubChem CID 89116997) has the molecular formula C38H36S and a molecular weight of 524.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-[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
PubChem CID89116997
Molecular FormulaC38H36S
Molecular Weight524.77 g/mol
Exact Mass524.25
IUPAC Name17-[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
SMILESCCCCCCCCCCc1ccc(C#Cc2ccc3cc4c(ccc5c6ccsc6ccc45)cc3c2)cc1
InChIInChI=1S/C38H36S/c1-2-3-4-5-6-7-8-9-10-28-11-13-29(14-12-28)15-16-30-17-18-31-27-37-32(26-33(31)25-30)19-20-34-35(37)21-22-38-36(34)23-24-39-38/h11-14,17-27H,2-10H2,1H3
InChIKeyNOEBCSYZHNSVJZ-UHFFFAOYSA-N
XLogP11.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 511.44
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-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 with MolForge

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Related Compounds

17-butyl-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 89116958
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
7-[2-(4-hexylphenyl)ethynyl]-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901572
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
17-pentyl-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15(20),16,18-decaene
CID 89117118
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCc1ccc(C#Cc2ccc3cc4c(ccc5c6ccsc6ccc45)cc3c2)cc1.
What is the InChIKey of 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?
The InChIKey is NOEBCSYZHNSVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36S/c1-2-3-4-5-6-7-8-9-10-28-11-13-29(14-12-28)15-16-30-17-18-31-27-37-32(26-33(31)25-30)19-20-34-35(37)21-22-38-36(34)23-24-39-38/h11-14,17-27H,2-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 524.77 g/mol, XLogP of 11.44, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89116997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).