6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene

C102H156 — CID 101334040

IUPAC6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene
SMILESCC(C)CCCC(C)CCC1Cc2c3c4c(c5c6c(c7c8c(c9c%10c(c%11c%12c(c(c2c2c4c6c8c%10c%122)C1)CC(CCC(C)CCCC(C)C)C%11)CC(CCC(C)CCCC(C)C)C9)CC(CCC(C)CCCC(C)C)C7)CC(CCC(C)CCCC(C)C)C5)CC(CCC(C)CCCC(C)C)C3
InChIInChI=1S/C102H156/c1-61(2)25-19-31-67(13)37-43-73-49-79-81-51-74(44-38-68(14)32-20-26-62(3)4)53-83-85-55-76(46-40-70(16)34-22-28-64(7)8)57-87-89-59-78(48-42-72(18)36-24-30-66(11)12)60-90-88-58-77(47-41-71(17)35-23-29-65(9)10)56-86-84-54-75(45-39-69(15)33-21-27-63(5)6)52-82-80(50-73)91(79)97-98(92(81)83)100(94(85)87)102(96(89)90)101(95(86)88)99(97)93(82)84/h61-78H,19-60H2,1-18H3
InChIKeyNNWAYRXXBIACSD-UHFFFAOYSA-N
MW1382.37 g/mol
LogP30.66
Rot. Bonds42

About 6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene

6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene (PubChem CID 101334040) has the molecular formula C102H156 and a molecular weight of 1382.37 g/mol. Its IUPAC name is 6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene.

Molecular Properties

Compound Name6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene
PubChem CID101334040
Molecular FormulaC102H156
Molecular Weight1382.37 g/mol
Exact Mass1381.22
IUPAC Name6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene
SMILESCC(C)CCCC(C)CCC1Cc2c3c4c(c5c6c(c7c8c(c9c%10c(c%11c%12c(c(c2c2c4c6c8c%10c%122)C1)CC(CCC(C)CCCC(C)C)C%11)CC(CCC(C)CCCC(C)C)C9)CC(CCC(C)CCCC(C)C)C7)CC(CCC(C)CCCC(C)C)C5)CC(CCC(C)CCCC(C)C)C3
InChIInChI=1S/C102H156/c1-61(2)25-19-31-67(13)37-43-73-49-79-81-51-74(44-38-68(14)32-20-26-62(3)4)53-83-85-55-76(46-40-70(16)34-22-28-64(7)8)57-87-89-59-78(48-42-72(18)36-24-30-66(11)12)60-90-88-58-77(47-41-71(17)35-23-29-65(9)10)56-86-84-54-75(45-39-69(15)33-21-27-63(5)6)52-82-80(50-73)91(79)97-98(92(81)83)100(94(85)87)102(96(89)90)101(95(86)88)99(97)93(82)84/h61-78H,19-60H2,1-18H3
InChIKeyNNWAYRXXBIACSD-UHFFFAOYSA-N
XLogP30.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001382.37
LogP ≤ 530.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene?
The IUPAC name of 6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene (CID 101334040) is 6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene.
What is the SMILES notation for 6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene?
The canonical SMILES for 6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene is CC(C)CCCC(C)CCC1Cc2c3c4c(c5c6c(c7c8c(c9c%10c(c%11c%12c(c(c2c2c4c6c8c%10c%122)C1)CC(CCC(C)CCCC(C)C)C%11)CC(CCC(C)CCCC(C)C)C9)CC(CCC(C)CCCC(C)C)C7)CC(CCC(C)CCCC(C)C)C5)CC(CCC(C)CCCC(C)C)C3.
What is the InChIKey of 6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene?
The InChIKey is NNWAYRXXBIACSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H156/c1-61(2)25-19-31-67(13)37-43-73-49-79-81-51-74(44-38-68(14)32-20-26-62(3)4)53-83-85-55-76(46-40-70(16)34-22-28-64(7)8)57-87-89-59-78(48-42-72(18)36-24-30-66(11)12)60-90-88-58-77(47-41-71(17)35-23-29-65(9)10)56-86-84-54-75(45-39-69(15)33-21-27-63(5)6)52-82-80(50-73)91(79)97-98(92(81)83)100(94(85)87)102(96(89)90)101(95(86)88)99(97)93(82)84/h61-78H,19-60H2,1-18H3.
What are the key properties of 6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene?
6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene has a molecular weight of 1382.37 g/mol, XLogP of 30.66, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,20,25,34,39-hexakis(3,7-dimethyloctyl)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),8,13(18),14,16,22,27(32),28,30,36-dodecaene is sourced from PubChem (CID 101334040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).