20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene

C54H58S2 — CID 100916716

IUPAC20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene
SMILESCCCCCCCc1c(CCCCCCC)c2cc3c(C)c4c(c(C)c3cc2c2cc3c(C)c5c(c(C)c3cc12)Sc1ccccc1C5)Cc1ccccc1S4
InChIInChI=1S/C54H58S2/c1-7-9-11-13-15-23-39-40(24-16-14-12-10-8-2)48-32-44-36(6)54-46(28-38-22-18-20-26-52(38)56-54)34(4)42(44)30-50(48)49-29-41-33(3)45-27-37-21-17-19-25-51(37)55-53(45)35(5)43(41)31-47(39)49/h17-22,25-26,29-32H,7-16,23-24,27-28H2,1-6H3
InChIKeyWMHXRIYFVAKLGP-UHFFFAOYSA-N
MW771.19 g/mol
LogP16.67
Rot. Bonds12

About 20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene

20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene (PubChem CID 100916716) has the molecular formula C54H58S2 and a molecular weight of 771.19 g/mol. Its IUPAC name is 20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene.

Molecular Properties

Compound Name20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene
PubChem CID100916716
Molecular FormulaC54H58S2
Molecular Weight771.19 g/mol
Exact Mass770.40
IUPAC Name20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene
SMILESCCCCCCCc1c(CCCCCCC)c2cc3c(C)c4c(c(C)c3cc2c2cc3c(C)c5c(c(C)c3cc12)Sc1ccccc1C5)Cc1ccccc1S4
InChIInChI=1S/C54H58S2/c1-7-9-11-13-15-23-39-40(24-16-14-12-10-8-2)48-32-44-36(6)54-46(28-38-22-18-20-26-52(38)56-54)34(4)42(44)30-50(48)49-29-41-33(3)45-27-37-21-17-19-25-51(37)55-53(45)35(5)43(41)31-47(39)49/h17-22,25-26,29-32H,7-16,23-24,27-28H2,1-6H3
InChIKeyWMHXRIYFVAKLGP-UHFFFAOYSA-N
XLogP16.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.19
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene with MolForge

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Related Compounds

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9-bromo-10-hexylanthracene
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3,4-dibromo-1,2-dihexyl-9H-fluorene
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9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene
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CID 174653713

Frequently Asked Questions

What is the IUPAC name of 20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene?
The IUPAC name of 20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene (CID 100916716) is 20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene.
What is the SMILES notation for 20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene?
The canonical SMILES for 20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene is CCCCCCCc1c(CCCCCCC)c2cc3c(C)c4c(c(C)c3cc2c2cc3c(C)c5c(c(C)c3cc12)Sc1ccccc1C5)Cc1ccccc1S4.
What is the InChIKey of 20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene?
The InChIKey is WMHXRIYFVAKLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58S2/c1-7-9-11-13-15-23-39-40(24-16-14-12-10-8-2)48-32-44-36(6)54-46(28-38-22-18-20-26-52(38)56-54)34(4)42(44)30-50(48)49-29-41-33(3)45-27-37-21-17-19-25-51(37)55-53(45)35(5)43(41)31-47(39)49/h17-22,25-26,29-32H,7-16,23-24,27-28H2,1-6H3.
What are the key properties of 20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene?
20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene has a molecular weight of 771.19 g/mol, XLogP of 16.67, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene is sourced from PubChem (CID 100916716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).