6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene

C116H154 — CID 132552763

IUPAC6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene
SMILESCCCCCCCCCCCCc1cc2c3cc(C#Cc4ccc(CCCCCC)cc4)cc4c5cc(CCCCCCCCCCCC)cc6c7cc(CCCCCCCCCCCC)cc8c9cc(CCCCCCCCCCCC)cc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C116H154/c1-7-13-19-25-30-35-40-45-50-56-62-87-73-93-95-75-88(63-57-51-46-41-36-31-26-20-14-8-2)77-97-99-79-90(65-59-53-48-43-38-33-28-22-16-10-4)81-101-103-83-92(72-71-86-69-67-85(68-70-86)61-55-24-18-12-6)84-104-102-82-91(66-60-54-49-44-39-34-29-23-17-11-5)80-100-98-78-89(64-58-52-47-42-37-32-27-21-15-9-3)76-96-94(74-87)105(93)111-112(106(95)97)114(108(99)101)116(110(103)104)115(109(100)102)113(111)107(96)98/h67-70,73-84H,7-66H2,1-6H3
InChIKeyQLQOSSGDVLLUTM-UHFFFAOYSA-N
MW1548.51 g/mol
LogP37.99
Rot. Bonds60

About 6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene

6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene (PubChem CID 132552763) has the molecular formula C116H154 and a molecular weight of 1548.51 g/mol. Its IUPAC name is 6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene.

Molecular Properties

Compound Name6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene
PubChem CID132552763
Molecular FormulaC116H154
Molecular Weight1548.51 g/mol
Exact Mass1547.21
IUPAC Name6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene
SMILESCCCCCCCCCCCCc1cc2c3cc(C#Cc4ccc(CCCCCC)cc4)cc4c5cc(CCCCCCCCCCCC)cc6c7cc(CCCCCCCCCCCC)cc8c9cc(CCCCCCCCCCCC)cc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C116H154/c1-7-13-19-25-30-35-40-45-50-56-62-87-73-93-95-75-88(63-57-51-46-41-36-31-26-20-14-8-2)77-97-99-79-90(65-59-53-48-43-38-33-28-22-16-10-4)81-101-103-83-92(72-71-86-69-67-85(68-70-86)61-55-24-18-12-6)84-104-102-82-91(66-60-54-49-44-39-34-29-23-17-11-5)80-100-98-78-89(64-58-52-47-42-37-32-27-21-15-9-3)76-96-94(74-87)105(93)111-112(106(95)97)114(108(99)101)116(110(103)104)115(109(100)102)113(111)107(96)98/h67-70,73-84H,7-66H2,1-6H3
InChIKeyQLQOSSGDVLLUTM-UHFFFAOYSA-N
XLogP37.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds60
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001548.51
LogP ≤ 537.99
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 6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene?
The IUPAC name of 6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene (CID 132552763) is 6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene.
What is the SMILES notation for 6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene?
The canonical SMILES for 6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene is CCCCCCCCCCCCc1cc2c3cc(C#Cc4ccc(CCCCCC)cc4)cc4c5cc(CCCCCCCCCCCC)cc6c7cc(CCCCCCCCCCCC)cc8c9cc(CCCCCCCCCCCC)cc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11.
What is the InChIKey of 6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene?
The InChIKey is QLQOSSGDVLLUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H154/c1-7-13-19-25-30-35-40-45-50-56-62-87-73-93-95-75-88(63-57-51-46-41-36-31-26-20-14-8-2)77-97-99-79-90(65-59-53-48-43-38-33-28-22-16-10-4)81-101-103-83-92(72-71-86-69-67-85(68-70-86)61-55-24-18-12-6)84-104-102-82-91(66-60-54-49-44-39-34-29-23-17-11-5)80-100-98-78-89(64-58-52-47-42-37-32-27-21-15-9-3)76-96-94(74-87)105(93)111-112(106(95)97)114(108(99)101)116(110(103)104)115(109(100)102)113(111)107(96)98/h67-70,73-84H,7-66H2,1-6H3.
What are the key properties of 6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene?
6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene has a molecular weight of 1548.51 g/mol, XLogP of 37.99, 60 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,20,25,34-pentadodecyl-39-[2-(4-hexylphenyl)ethynyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(30),2(15),3(8),4,6,9,11,13,16,18,20,22,24,26,28,31,33,35,37(42),38,40-henicosaene is sourced from PubChem (CID 132552763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).