5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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

C72H80O4S8 — CID 139085786

IUPAC5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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
SMILESCSc1ccc(COc2c3cc(C(C)(C)C)cc2Sc2cc(C(C)(C)C)cc(c2OCc2ccc(SC)cc2)Sc2cc(C(C)(C)C)cc(c2OCc2ccc(SC)cc2)Sc2cc(C(C)(C)C)cc(c2OCc2ccc(SC)cc2)S3)cc1
InChIInChI=1S/C72H80O4S8/c1-69(2,3)49-33-57-65(73-41-45-17-25-53(77-13)26-18-45)58(34-49)82-60-36-51(71(7,8)9)38-62(67(60)75-43-47-21-29-55(79-15)30-22-47)84-64-40-52(72(10,11)12)39-63(68(64)76-44-48-23-31-56(80-16)32-24-48)83-61-37-50(70(4,5)6)35-59(81-57)66(61)74-42-46-19-27-54(78-14)28-20-46/h17-40H,41-44H2,1-16H3
InChIKeyOTMUWLRETGEBGL-UHFFFAOYSA-N
MW1265.96 g/mol
LogP23.00
Rot. Bonds16

About 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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 139085786) has the molecular formula C72H80O4S8 and a molecular weight of 1265.96 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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 CID139085786
Molecular FormulaC72H80O4S8
Molecular Weight1265.96 g/mol
Exact Mass1264.38
IUPAC Name5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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
SMILESCSc1ccc(COc2c3cc(C(C)(C)C)cc2Sc2cc(C(C)(C)C)cc(c2OCc2ccc(SC)cc2)Sc2cc(C(C)(C)C)cc(c2OCc2ccc(SC)cc2)Sc2cc(C(C)(C)C)cc(c2OCc2ccc(SC)cc2)S3)cc1
InChIInChI=1S/C72H80O4S8/c1-69(2,3)49-33-57-65(73-41-45-17-25-53(77-13)26-18-45)58(34-49)82-60-36-51(71(7,8)9)38-62(67(60)75-43-47-21-29-55(79-15)30-22-47)84-64-40-52(72(10,11)12)39-63(68(64)76-44-48-23-31-56(80-16)32-24-48)83-61-37-50(70(4,5)6)35-59(81-57)66(61)74-42-46-19-27-54(78-14)28-20-46/h17-40H,41-44H2,1-16H3
InChIKeyOTMUWLRETGEBGL-UHFFFAOYSA-N
XLogP23.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.96
LogP ≤ 523.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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

2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene
CID 126677080
5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[(4-tert-butylphenyl)methoxy]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-dodecaene
CID 15102923
1-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-hydroxypropoxy)-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]oxy]propan-2-ol
CID 101121253
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-(4-methylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-27-[2-[(4-methylphenyl)carbamoylamino]ethoxy]-26,28-bis(phenylmethoxy)-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]oxy]ethyl]urea
CID 132528539
4-[(4-methylsulfanylphenyl)methoxy]benzene-1,2-diamine
CID 69309683
4-[(4-methylsulfanylphenyl)methoxy]aniline
CID 54908756
N-[[2-[(4-tert-butylphenyl)methoxy]-4-methylsulfanylphenyl]methyl]-1,3,5-triazin-2-amine
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3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63649226
7,15,23-tritert-butyl-25,26,27-tris(phenylmethoxy)-3,11,19-trithiatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene
CID 102372939
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3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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 139085786) is 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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 CSc1ccc(COc2c3cc(C(C)(C)C)cc2Sc2cc(C(C)(C)C)cc(c2OCc2ccc(SC)cc2)Sc2cc(C(C)(C)C)cc(c2OCc2ccc(SC)cc2)Sc2cc(C(C)(C)C)cc(c2OCc2ccc(SC)cc2)S3)cc1.
What is the InChIKey of 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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 OTMUWLRETGEBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80O4S8/c1-69(2,3)49-33-57-65(73-41-45-17-25-53(77-13)26-18-45)58(34-49)82-60-36-51(71(7,8)9)38-62(67(60)75-43-47-21-29-55(79-15)30-22-47)84-64-40-52(72(10,11)12)39-63(68(64)76-44-48-23-31-56(80-16)32-24-48)83-61-37-50(70(4,5)6)35-59(81-57)66(61)74-42-46-19-27-54(78-14)28-20-46/h17-40H,41-44H2,1-16H3.
What are the key properties of 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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 1265.96 g/mol, XLogP of 23.00, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[(4-methylsulfanylphenyl)methoxy]-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 139085786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).