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

C57H66O3S3 — CID 102372939

IUPAC7,15,23-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
SMILESCC(C)(C)c1cc2c(OCc3ccccc3)c(c1)CSCc1cc(C(C)(C)C)cc(c1OCc1ccccc1)CSCc1cc(C(C)(C)C)cc(c1OCc1ccccc1)CSC2
InChIInChI=1S/C57H66O3S3/c1-55(2,3)49-25-43-34-61-36-45-27-50(56(4,5)6)29-47(53(45)59-32-41-21-15-11-16-22-41)38-63-39-48-30-51(57(7,8)9)28-46(54(48)60-33-42-23-17-12-18-24-42)37-62-35-44(26-49)52(43)58-31-40-19-13-10-14-20-40/h10-30H,31-39H2,1-9H3
InChIKeyZDBZQLRJKIRBDO-UHFFFAOYSA-N
MW895.35 g/mol
LogP15.93
Rot. Bonds9

About 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

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 (PubChem CID 102372939) has the molecular formula C57H66O3S3 and a molecular weight of 895.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,15,23-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
PubChem CID102372939
Molecular FormulaC57H66O3S3
Molecular Weight895.35 g/mol
Exact Mass894.42
IUPAC Name7,15,23-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
SMILESCC(C)(C)c1cc2c(OCc3ccccc3)c(c1)CSCc1cc(C(C)(C)C)cc(c1OCc1ccccc1)CSCc1cc(C(C)(C)C)cc(c1OCc1ccccc1)CSC2
InChIInChI=1S/C57H66O3S3/c1-55(2,3)49-25-43-34-61-36-45-27-50(56(4,5)6)29-47(53(45)59-32-41-21-15-11-16-22-41)38-63-39-48-30-51(57(7,8)9)28-46(54(48)60-33-42-23-17-12-18-24-42)37-62-35-44(26-49)52(43)58-31-40-19-13-10-14-20-40/h10-30H,31-39H2,1-9H3
InChIKeyZDBZQLRJKIRBDO-UHFFFAOYSA-N
XLogP15.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.35
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

5,11,17,23-tetratert-butyl-27,28-bis(phenylmethoxy)pentacyclo[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-25,26-diol
CID 11388780
2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-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]oxymethyl]pyridine
CID 10351040
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
11,23-diamino-5,17-ditert-butyl-26,28-bis(phenylmethoxy)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-25,27-diol
CID 101407138
5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaene-29,30-diol
CID 10605702
5,13,19,27-tetratert-butyl-30,32-bis(phenylmethoxy)pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaene-29,31-diol
CID 10771984
7,15-ditert-butyl-17,18-dimethoxy-3,11-dithiatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene
CID 12707941
5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol
CID 101224690
5,11,17,23,29,35-hexatert-butyl-39,42-bis[(4-methylphenyl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27,29,31(38),33(37),34-octadecaene-37,38,40,41-tetrol
CID 14958026
3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride
CID 102210368
dimethyl-phenyl-[11,17,23-tris[dimethyl(phenyl)silyl]-25,26,27,28-tetrakis(phenylmethoxy)-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]silane
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5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene
CID 14515043

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2c(OCc3ccccc3)c(c1)CSCc1cc(C(C)(C)C)cc(c1OCc1ccccc1)CSCc1cc(C(C)(C)C)cc(c1OCc1ccccc1)CSC2.
What is the InChIKey of 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?
The InChIKey is ZDBZQLRJKIRBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66O3S3/c1-55(2,3)49-25-43-34-61-36-45-27-50(56(4,5)6)29-47(53(45)59-32-41-21-15-11-16-22-41)38-63-39-48-30-51(57(7,8)9)28-46(54(48)60-33-42-23-17-12-18-24-42)37-62-35-44(26-49)52(43)58-31-40-19-13-10-14-20-40/h10-30H,31-39H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 895.35 g/mol, XLogP of 15.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102372939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).