5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

C60H84Br4O4S4 — CID 122221662

IUPAC5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCCCCCCCOc1c2cc(Br)cc1Sc1cc(Br)cc(c1OCCCCCCCCC)Sc1cc(Br)cc(c1OCCCCCCCCC)Sc1cc(Br)cc(c1OCCCCCCCCC)S2
InChIInChI=1S/C60H84Br4O4S4/c1-5-9-13-17-21-25-29-33-65-57-49-37-45(61)38-50(57)70-52-40-47(63)42-54(59(52)67-35-31-27-23-19-15-11-7-3)72-56-44-48(64)43-55(60(56)68-36-32-28-24-20-16-12-8-4)71-53-41-46(62)39-51(69-49)58(53)66-34-30-26-22-18-14-10-6-2/h37-44H,5-36H2,1-4H3
InChIKeyJZLAHFOZPWSDFI-UHFFFAOYSA-N
MW1317.21 g/mol
LogP24.17
Rot. Bonds36

About 5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (PubChem CID 122221662) has the molecular formula C60H84Br4O4S4 and a molecular weight of 1317.21 g/mol. Its IUPAC name is 5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

Molecular Properties

Compound Name5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
PubChem CID122221662
Molecular FormulaC60H84Br4O4S4
Molecular Weight1317.21 g/mol
Exact Mass1312.20
IUPAC Name5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCCCCCCCOc1c2cc(Br)cc1Sc1cc(Br)cc(c1OCCCCCCCCC)Sc1cc(Br)cc(c1OCCCCCCCCC)Sc1cc(Br)cc(c1OCCCCCCCCC)S2
InChIInChI=1S/C60H84Br4O4S4/c1-5-9-13-17-21-25-29-33-65-57-49-37-45(61)38-50(57)70-52-40-47(63)42-54(59(52)67-35-31-27-23-19-15-11-7-3)72-56-44-48(64)43-55(60(56)68-36-32-28-24-20-16-12-8-4)71-53-41-46(62)39-51(69-49)58(53)66-34-30-26-22-18-14-10-6-2/h37-44H,5-36H2,1-4H3
InChIKeyJZLAHFOZPWSDFI-UHFFFAOYSA-N
XLogP24.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001317.21
LogP ≤ 524.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The IUPAC name of 5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (CID 122221662) is 5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.
What is the SMILES notation for 5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The canonical SMILES for 5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is CCCCCCCCCOc1c2cc(Br)cc1Sc1cc(Br)cc(c1OCCCCCCCCC)Sc1cc(Br)cc(c1OCCCCCCCCC)Sc1cc(Br)cc(c1OCCCCCCCCC)S2.
What is the InChIKey of 5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The InChIKey is JZLAHFOZPWSDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H84Br4O4S4/c1-5-9-13-17-21-25-29-33-65-57-49-37-45(61)38-50(57)70-52-40-47(63)42-54(59(52)67-35-31-27-23-19-15-11-7-3)72-56-44-48(64)43-55(60(56)68-36-32-28-24-20-16-12-8-4)71-53-41-46(62)39-51(69-49)58(53)66-34-30-26-22-18-14-10-6-2/h37-44H,5-36H2,1-4H3.
What are the key properties of 5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene has a molecular weight of 1317.21 g/mol, XLogP of 24.17, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is sourced from PubChem (CID 122221662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).