15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone

C52H64N16O12S4 — CID 118524655

IUPAC15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone
SMILESCSCCOc1ccc(OCCSC)c2c1CN1C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCSC)ccc(OCCSC)c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(C2)C1(C)C3%13)C4C5%12)C6C7%11)C8C9%10C
InChIInChI=1S/C52H64N16O12S4/c1-51-41-61-25-57-39-37-53(43(57)69)23-55-38-40-59(45(55)71)27-63-42-52(2)67(49(63)75)21-31-32(36(80-14-18-84-6)10-9-35(31)79-13-17-83-5)22-68(52)50(76)64(42)28-60(40)46(72)56(38)24-54(37)44(70)58(39)26-62(41)48(74)66(51)20-30-29(19-65(51)47(61)73)33(77-11-15-81-3)7-8-34(30)78-12-16-82-4/h7-10,37-42H,11-28H2,1-6H3
InChIKeyGIWMVZAFIDSGQT-UHFFFAOYSA-N
MW1233.45 g/mol
LogP3.46
Rot. Bonds16

About 15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone

15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone (PubChem CID 118524655) has the molecular formula C52H64N16O12S4 and a molecular weight of 1233.45 g/mol. Its IUPAC name is 15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone.

Molecular Properties

Compound Name15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone
PubChem CID118524655
Molecular FormulaC52H64N16O12S4
Molecular Weight1233.45 g/mol
Exact Mass1232.38
IUPAC Name15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone
SMILESCSCCOc1ccc(OCCSC)c2c1CN1C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCSC)ccc(OCCSC)c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(C2)C1(C)C3%13)C4C5%12)C6C7%11)C8C9%10C
InChIInChI=1S/C52H64N16O12S4/c1-51-41-61-25-57-39-37-53(43(57)69)23-55-38-40-59(45(55)71)27-63-42-52(2)67(49(63)75)21-31-32(36(80-14-18-84-6)10-9-35(31)79-13-17-83-5)22-68(52)50(76)64(42)28-60(40)46(72)56(38)24-54(37)44(70)58(39)26-62(41)48(74)66(51)20-30-29(19-65(51)47(61)73)33(77-11-15-81-3)7-8-34(30)78-12-16-82-4/h7-10,37-42H,11-28H2,1-6H3
InChIKeyGIWMVZAFIDSGQT-UHFFFAOYSA-N
XLogP3.46
TPSA225.32 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone?
The IUPAC name of 15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone (CID 118524655) is 15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone.
What is the SMILES notation for 15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone?
The canonical SMILES for 15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone is CSCCOc1ccc(OCCSC)c2c1CN1C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCSC)ccc(OCCSC)c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(C2)C1(C)C3%13)C4C5%12)C6C7%11)C8C9%10C.
What is the InChIKey of 15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone?
The InChIKey is GIWMVZAFIDSGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64N16O12S4/c1-51-41-61-25-57-39-37-53(43(57)69)23-55-38-40-59(45(55)71)27-63-42-52(2)67(49(63)75)21-31-32(36(80-14-18-84-6)10-9-35(31)79-13-17-83-5)22-68(52)50(76)64(42)28-60(40)46(72)56(38)24-54(37)44(70)58(39)26-62(41)48(74)66(51)20-30-29(19-65(51)47(61)73)33(77-11-15-81-3)7-8-34(30)78-12-16-82-4/h7-10,37-42H,11-28H2,1-6H3.
What are the key properties of 15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone?
15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone has a molecular weight of 1233.45 g/mol, XLogP of 3.46, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 15,49-dimethyl-19,22,42,45-tetrakis(2-methylsulfanylethoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaene-26,30,34,38,51,52,53,54-octone is sourced from PubChem (CID 118524655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).