6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene

C102H114 — CID 132609479

IUPAC6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
SMILESCCCCCCCCCCCCCCc1cc2c3cc(-c4ccccc4)cc4c5cc(CCCCCCCCCCCCCC)cc6c7cc(-c8ccccc8)cc8c9cc(CCCCCCCCCCCCCC)cc%10c%11cc(-c%12ccccc%12)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C102H114/c1-4-7-10-13-16-19-22-25-28-31-34-40-49-70-58-79-85-64-76(73-52-43-37-44-53-73)66-87-81-60-71(50-41-35-32-29-26-23-20-17-14-11-8-5-2)62-83-89-68-78(75-56-47-39-48-57-75)69-90-84-63-72(51-42-36-33-30-27-24-21-18-15-12-9-6-3)61-82-88-67-77(74-54-45-38-46-55-74)65-86-80(59-70)91(79)97-100(94(85)87)98(92(81)83)102(96(89)90)99(93(82)84)101(97)95(86)88/h37-39,43-48,52-69H,4-36,40-42,49-51H2,1-3H3
InChIKeyXOFYIIMGJHGLNX-UHFFFAOYSA-N
MW1340.03 g/mol
LogP32.88
Rot. Bonds42

About 6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene

6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene (PubChem CID 132609479) has the molecular formula C102H114 and a molecular weight of 1340.03 g/mol. Its IUPAC name is 6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene.

Molecular Properties

Compound Name6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
PubChem CID132609479
Molecular FormulaC102H114
Molecular Weight1340.03 g/mol
Exact Mass1338.89
IUPAC Name6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
SMILESCCCCCCCCCCCCCCc1cc2c3cc(-c4ccccc4)cc4c5cc(CCCCCCCCCCCCCC)cc6c7cc(-c8ccccc8)cc8c9cc(CCCCCCCCCCCCCC)cc%10c%11cc(-c%12ccccc%12)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C102H114/c1-4-7-10-13-16-19-22-25-28-31-34-40-49-70-58-79-85-64-76(73-52-43-37-44-53-73)66-87-81-60-71(50-41-35-32-29-26-23-20-17-14-11-8-5-2)62-83-89-68-78(75-56-47-39-48-57-75)69-90-84-63-72(51-42-36-33-30-27-24-21-18-15-12-9-6-3)61-82-88-67-77(74-54-45-38-46-55-74)65-86-80(59-70)91(79)97-100(94(85)87)98(92(81)83)102(96(89)90)99(93(82)84)101(97)95(86)88/h37-39,43-48,52-69H,4-36,40-42,49-51H2,1-3H3
InChIKeyXOFYIIMGJHGLNX-UHFFFAOYSA-N
XLogP32.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001340.03
LogP ≤ 532.88
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'}

Analyze 6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene with MolForge

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Related Compounds

6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-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(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[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(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene
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2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-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(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol
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Frequently Asked Questions

What is the IUPAC name of 6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene?
The IUPAC name of 6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene (CID 132609479) is 6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene.
What is the SMILES notation for 6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene?
The canonical SMILES for 6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene is CCCCCCCCCCCCCCc1cc2c3cc(-c4ccccc4)cc4c5cc(CCCCCCCCCCCCCC)cc6c7cc(-c8ccccc8)cc8c9cc(CCCCCCCCCCCCCC)cc%10c%11cc(-c%12ccccc%12)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11.
What is the InChIKey of 6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene?
The InChIKey is XOFYIIMGJHGLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H114/c1-4-7-10-13-16-19-22-25-28-31-34-40-49-70-58-79-85-64-76(73-52-43-37-44-53-73)66-87-81-60-71(50-41-35-32-29-26-23-20-17-14-11-8-5-2)62-83-89-68-78(75-56-47-39-48-57-75)69-90-84-63-72(51-42-36-33-30-27-24-21-18-15-12-9-6-3)61-82-88-67-77(74-54-45-38-46-55-74)65-86-80(59-70)91(79)97-100(94(85)87)98(92(81)83)102(96(89)90)99(93(82)84)101(97)95(86)88/h37-39,43-48,52-69H,4-36,40-42,49-51H2,1-3H3.
What are the key properties of 6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene?
6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene has a molecular weight of 1340.03 g/mol, XLogP of 32.88, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20,34-triphenyl-11,25,39-tri(tetradecyl)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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene is sourced from PubChem (CID 132609479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).