2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine

C64H68N4S8 — CID 102527244

IUPAC2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine
SMILESCC(C)(C)c1cc2c(SCc3ccccn3)c(c1)Sc1cc(C(C)(C)C)cc(c1SCc1ccccn1)Sc1cc(C(C)(C)C)cc(c1SCc1ccccn1)Sc1cc(C(C)(C)C)cc(c1SCc1ccccn1)S2
InChIInChI=1S/C64H68N4S8/c1-61(2,3)41-29-49-57(69-37-45-21-13-17-25-65-45)50(30-41)74-52-32-43(63(7,8)9)34-54(59(52)71-39-47-23-15-19-27-67-47)76-56-36-44(64(10,11)12)35-55(60(56)72-40-48-24-16-20-28-68-48)75-53-33-42(62(4,5)6)31-51(73-49)58(53)70-38-46-22-14-18-26-66-46/h13-36H,37-40H2,1-12H3
InChIKeyQLZIMNCOXUSLRN-UHFFFAOYSA-N
MW1149.81 g/mol
LogP20.54
Rot. Bonds12

About 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine

2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine (PubChem CID 102527244) has the molecular formula C64H68N4S8 and a molecular weight of 1149.81 g/mol. Its IUPAC name is 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine
PubChem CID102527244
Molecular FormulaC64H68N4S8
Molecular Weight1149.81 g/mol
Exact Mass1148.32
IUPAC Name2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine
SMILESCC(C)(C)c1cc2c(SCc3ccccn3)c(c1)Sc1cc(C(C)(C)C)cc(c1SCc1ccccn1)Sc1cc(C(C)(C)C)cc(c1SCc1ccccn1)Sc1cc(C(C)(C)C)cc(c1SCc1ccccn1)S2
InChIInChI=1S/C64H68N4S8/c1-61(2,3)41-29-49-57(69-37-45-21-13-17-25-65-45)50(30-41)74-52-32-43(63(7,8)9)34-54(59(52)71-39-47-23-15-19-27-67-47)76-56-36-44(64(10,11)12)35-55(60(56)72-40-48-24-16-20-28-68-48)75-53-33-42(62(4,5)6)31-51(73-49)58(53)70-38-46-22-14-18-26-66-46/h13-36H,37-40H2,1-12H3
InChIKeyQLZIMNCOXUSLRN-UHFFFAOYSA-N
XLogP20.54
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.81
LogP ≤ 520.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine with MolForge

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Related Compounds

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2,5-dichloro-N-ethyl-4-(pyridin-2-ylmethylsulfanyl)aniline
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2-[(2,5-dimethylphenyl)sulfanylmethyl]pyridine
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Frequently Asked Questions

What is the IUPAC name of 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine?
The IUPAC name of 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine (CID 102527244) is 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine is CC(C)(C)c1cc2c(SCc3ccccn3)c(c1)Sc1cc(C(C)(C)C)cc(c1SCc1ccccn1)Sc1cc(C(C)(C)C)cc(c1SCc1ccccn1)Sc1cc(C(C)(C)C)cc(c1SCc1ccccn1)S2.
What is the InChIKey of 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine?
The InChIKey is QLZIMNCOXUSLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H68N4S8/c1-61(2,3)41-29-49-57(69-37-45-21-13-17-25-65-45)50(30-41)74-52-32-43(63(7,8)9)34-54(59(52)71-39-47-23-15-19-27-67-47)76-56-36-44(64(10,11)12)35-55(60(56)72-40-48-24-16-20-28-68-48)75-53-33-42(62(4,5)6)31-51(73-49)58(53)70-38-46-22-14-18-26-66-46/h13-36H,37-40H2,1-12H3.
What are the key properties of 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine?
2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine has a molecular weight of 1149.81 g/mol, XLogP of 20.54, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-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-dodecaen-25-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 102527244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).