18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

C47H39NS — CID 144723707

IUPAC18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCCCCCCCCc1ccc(C#Cc2ccc3c(c2)sc2c3ccc3c2ccc2c4ccc(C#Cc5ccc(C)cc5)cc4[nH]c23)cc1
InChIInChI=1S/C47H39NS/c1-3-4-5-6-7-8-9-33-14-16-35(17-15-33)19-21-37-23-25-39-42-28-27-41-43(47(42)49-45(39)31-37)29-26-40-38-24-22-36(30-44(38)48-46(40)41)20-18-34-12-10-32(2)11-13-34/h10-17,22-31,48H,3-9H2,1-2H3
InChIKeyQKZFAUOFDZMUAR-UHFFFAOYSA-N
MW649.90 g/mol
LogP12.85
Rot. Bonds7

About 18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (PubChem CID 144723707) has the molecular formula C47H39NS and a molecular weight of 649.90 g/mol. Its IUPAC name is 18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.

Molecular Properties

Compound Name18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
PubChem CID144723707
Molecular FormulaC47H39NS
Molecular Weight649.90 g/mol
Exact Mass649.28
IUPAC Name18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCCCCCCCCc1ccc(C#Cc2ccc3c(c2)sc2c3ccc3c2ccc2c4ccc(C#Cc5ccc(C)cc5)cc4[nH]c23)cc1
InChIInChI=1S/C47H39NS/c1-3-4-5-6-7-8-9-33-14-16-35(17-15-33)19-21-37-23-25-39-42-28-27-41-43(47(42)49-45(39)31-37)29-26-40-38-24-22-36(30-44(38)48-46(40)41)20-18-34-12-10-32(2)11-13-34/h10-17,22-31,48H,3-9H2,1-2H3
InChIKeyQKZFAUOFDZMUAR-UHFFFAOYSA-N
XLogP12.85
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.90
LogP ≤ 512.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The IUPAC name of 18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (CID 144723707) is 18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.
What is the SMILES notation for 18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The canonical SMILES for 18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is CCCCCCCCc1ccc(C#Cc2ccc3c(c2)sc2c3ccc3c2ccc2c4ccc(C#Cc5ccc(C)cc5)cc4[nH]c23)cc1.
What is the InChIKey of 18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The InChIKey is QKZFAUOFDZMUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39NS/c1-3-4-5-6-7-8-9-33-14-16-35(17-15-33)19-21-37-23-25-39-42-28-27-41-43(47(42)49-45(39)31-37)29-26-40-38-24-22-36(30-44(38)48-46(40)41)20-18-34-12-10-32(2)11-13-34/h10-17,22-31,48H,3-9H2,1-2H3.
What are the key properties of 18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene has a molecular weight of 649.90 g/mol, XLogP of 12.85, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is sourced from PubChem (CID 144723707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).