14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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

C54H68N16O12 — CID 118521116

IUPAC14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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
SMILESCCCOc1ccc(OCCC)c2c1CN1C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCC)ccc(OCCC)c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(C2)C1(C)C3%13C)C4C5%12)C6C7%11)C8(C)C9%10C
InChIInChI=1S/C54H68N16O12/c1-9-17-79-35-13-14-36(80-18-10-2)32-22-64-48(76)68-28-60-41-39-55(43(71)59(41)27-67-47(75)63(21-31(32)35)51(64,5)53(67,68)7)25-57-40-42-61(45(57)73)29-69-49(77)65-23-33-34(38(82-20-12-4)16-15-37(33)81-19-11-3)24-66-50(78)70(54(69,8)52(65,66)6)30-62(42)46(74)58(40)26-56(39)44(60)72/h13-16,39-42H,9-12,17-30H2,1-8H3
InChIKeyMCAKCBDBJLLCSA-UHFFFAOYSA-N
MW1133.24 g/mol
LogP4.43
Rot. Bonds12

About 14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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

14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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 118521116) has the molecular formula C54H68N16O12 and a molecular weight of 1133.24 g/mol. Its IUPAC name is 14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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 Name14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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 CID118521116
Molecular FormulaC54H68N16O12
Molecular Weight1133.24 g/mol
Exact Mass1132.52
IUPAC Name14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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
SMILESCCCOc1ccc(OCCC)c2c1CN1C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCC)ccc(OCCC)c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(C2)C1(C)C3%13C)C4C5%12)C6C7%11)C8(C)C9%10C
InChIInChI=1S/C54H68N16O12/c1-9-17-79-35-13-14-36(80-18-10-2)32-22-64-48(76)68-28-60-41-39-55(43(71)59(41)27-67-47(75)63(21-31(32)35)51(64,5)53(67,68)7)25-57-40-42-61(45(57)73)29-69-49(77)65-23-33-34(38(82-20-12-4)16-15-37(33)81-19-11-3)24-66-50(78)70(54(69,8)52(65,66)6)30-62(42)46(74)58(40)26-56(39)44(60)72/h13-16,39-42H,9-12,17-30H2,1-8H3
InChIKeyMCAKCBDBJLLCSA-UHFFFAOYSA-N
XLogP4.43
TPSA225.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.24
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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 14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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 14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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 118521116) is 14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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 14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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 14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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 CCCOc1ccc(OCCC)c2c1CN1C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCC)ccc(OCCC)c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(C2)C1(C)C3%13C)C4C5%12)C6C7%11)C8(C)C9%10C.
What is the InChIKey of 14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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 MCAKCBDBJLLCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68N16O12/c1-9-17-79-35-13-14-36(80-18-10-2)32-22-64-48(76)68-28-60-41-39-55(43(71)59(41)27-67-47(75)63(21-31(32)35)51(64,5)53(67,68)7)25-57-40-42-61(45(57)73)29-69-49(77)65-23-33-34(38(82-20-12-4)16-15-37(33)81-19-11-3)24-66-50(78)70(54(69,8)52(65,66)6)30-62(42)46(74)58(40)26-56(39)44(60)72/h13-16,39-42H,9-12,17-30H2,1-8H3.
What are the key properties of 14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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?
14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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 1133.24 g/mol, XLogP of 4.43, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15,49,50-tetramethyl-19,22,42,45-tetrapropoxy-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 118521116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).