5,11,17,23-tetrabromo-25,26,27,28-tetrapropoxy-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

C36H36Br4O4S4 — CID 11309135

IUPAC5,11,17,23-tetrabromo-25,26,27,28-tetrapropoxy-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
SMILESCCCOc1c2cc(Br)cc1Sc1cc(Br)cc(c1OCCC)Sc1cc(Br)cc(c1OCCC)Sc1cc(Br)cc(c1OCCC)S2
InChIInChI=1S/C36H36Br4O4S4/c1-5-9-41-33-25-13-21(37)14-26(33)46-28-16-23(39)18-30(35(28)43-11-7-3)48-32-20-24(40)19-31(36(32)44-12-8-4)47-29-17-22(38)15-27(45-25)34(29)42-10-6-2/h13-20H,5-12H2,1-4H3
InChIKeyFSLGTMDVZIOAEH-UHFFFAOYSA-N
MW980.56 g/mol
LogP14.81
Rot. Bonds12

About 5,11,17,23-tetrabromo-25,26,27,28-tetrapropoxy-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-tetrapropoxy-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 11309135) has the molecular formula C36H36Br4O4S4 and a molecular weight of 980.56 g/mol. Its IUPAC name is 5,11,17,23-tetrabromo-25,26,27,28-tetrapropoxy-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-tetrapropoxy-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 CID11309135
Molecular FormulaC36H36Br4O4S4
Molecular Weight980.56 g/mol
Exact Mass975.82
IUPAC Name5,11,17,23-tetrabromo-25,26,27,28-tetrapropoxy-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
SMILESCCCOc1c2cc(Br)cc1Sc1cc(Br)cc(c1OCCC)Sc1cc(Br)cc(c1OCCC)Sc1cc(Br)cc(c1OCCC)S2
InChIInChI=1S/C36H36Br4O4S4/c1-5-9-41-33-25-13-21(37)14-26(33)46-28-16-23(39)18-30(35(28)43-11-7-3)48-32-20-24(40)19-31(36(32)44-12-8-4)47-29-17-22(38)15-27(45-25)34(29)42-10-6-2/h13-20H,5-12H2,1-4H3
InChIKeyFSLGTMDVZIOAEH-UHFFFAOYSA-N
XLogP14.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.56
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5,11,17,23-tetrabromo-25,26,27,28-tetrapropoxy-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

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
25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-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 101368304
1,3-dibromo-5-propoxybenzene
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CID 125116272
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(11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[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-dodecaenyl)-trimethylsilane
CID 121199260
25,26,27,28-tetrapropoxy-2λ4,8λ4,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene 2,8-dioxide
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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetrabromo-25,26,27,28-tetrapropoxy-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-tetrapropoxy-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 11309135) is 5,11,17,23-tetrabromo-25,26,27,28-tetrapropoxy-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-tetrapropoxy-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-tetrapropoxy-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 CCCOc1c2cc(Br)cc1Sc1cc(Br)cc(c1OCCC)Sc1cc(Br)cc(c1OCCC)Sc1cc(Br)cc(c1OCCC)S2.
What is the InChIKey of 5,11,17,23-tetrabromo-25,26,27,28-tetrapropoxy-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 FSLGTMDVZIOAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Br4O4S4/c1-5-9-41-33-25-13-21(37)14-26(33)46-28-16-23(39)18-30(35(28)43-11-7-3)48-32-20-24(40)19-31(36(32)44-12-8-4)47-29-17-22(38)15-27(45-25)34(29)42-10-6-2/h13-20H,5-12H2,1-4H3.
What are the key properties of 5,11,17,23-tetrabromo-25,26,27,28-tetrapropoxy-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-tetrapropoxy-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 980.56 g/mol, XLogP of 14.81, 12 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-tetrapropoxy-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 11309135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).