25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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

C48H60Br4S8 — CID 101211813

IUPAC25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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
SMILESCC(C)(C)c1cc2c(SCCBr)c(c1)Sc1cc(C(C)(C)C)cc(c1SCCBr)Sc1cc(C(C)(C)C)cc(c1SCCBr)Sc1cc(C(C)(C)C)cc(c1SCCBr)S2
InChIInChI=1S/C48H60Br4S8/c1-45(2,3)29-21-33-41(53-17-13-49)34(22-29)58-36-24-31(47(7,8)9)26-38(43(36)55-19-15-51)60-40-28-32(48(10,11)12)27-39(44(40)56-20-16-52)59-37-25-30(46(4,5)6)23-35(57-33)42(37)54-18-14-50/h21-28H,13-20H2,1-12H3
InChIKeyVLEIGQUWGINQQO-UHFFFAOYSA-N
MW1213.16 g/mol
LogP19.74
Rot. Bonds12

About 25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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

25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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 101211813) has the molecular formula C48H60Br4S8 and a molecular weight of 1213.16 g/mol. Its IUPAC name is 25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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 Name25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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 CID101211813
Molecular FormulaC48H60Br4S8
Molecular Weight1213.16 g/mol
Exact Mass1207.92
IUPAC Name25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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
SMILESCC(C)(C)c1cc2c(SCCBr)c(c1)Sc1cc(C(C)(C)C)cc(c1SCCBr)Sc1cc(C(C)(C)C)cc(c1SCCBr)Sc1cc(C(C)(C)C)cc(c1SCCBr)S2
InChIInChI=1S/C48H60Br4S8/c1-45(2,3)29-21-33-41(53-17-13-49)34(22-29)58-36-24-31(47(7,8)9)26-38(43(36)55-19-15-51)60-40-28-32(48(10,11)12)27-39(44(40)56-20-16-52)59-37-25-30(46(4,5)6)23-35(57-33)42(37)54-18-14-50/h21-28H,13-20H2,1-12H3
InChIKeyVLEIGQUWGINQQO-UHFFFAOYSA-N
XLogP19.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.16
LogP ≤ 519.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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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Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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 25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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 101211813) is 25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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 25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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 25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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 CC(C)(C)c1cc2c(SCCBr)c(c1)Sc1cc(C(C)(C)C)cc(c1SCCBr)Sc1cc(C(C)(C)C)cc(c1SCCBr)Sc1cc(C(C)(C)C)cc(c1SCCBr)S2.
What is the InChIKey of 25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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 VLEIGQUWGINQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60Br4S8/c1-45(2,3)29-21-33-41(53-17-13-49)34(22-29)58-36-24-31(47(7,8)9)26-38(43(36)55-19-15-51)60-40-28-32(48(10,11)12)27-39(44(40)56-20-16-52)59-37-25-30(46(4,5)6)23-35(57-33)42(37)54-18-14-50/h21-28H,13-20H2,1-12H3.
What are the key properties of 25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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?
25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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 1213.16 g/mol, XLogP of 19.74, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrakis(2-bromoethylsulfanyl)-5,11,17,23-tetratert-butyl-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 101211813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).