1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone

C40H44N24O12 — CID 102158570

IUPAC1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone
SMILESCC12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)C1(C)N1CN3C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN2C1=O)C4C5%17)C6C7%16)C8(C)C9%15C)C%10C%11%14)C%12C%133
InChIInChI=1S/C40H44N24O12/c1-37-38(2)59-11-51-22-18-43(27(51)67)7-47-20-24-55(31(47)71)15-63-35(75)61-13-53-23-19-45(29(53)69)5-41-17-21(49(25(41)65)9-57(37)33(59)73)50-10-58(37)34(74)60(38)12-52(22)28(68)44(18)8-48(20)32(72)56(24)16-64-36(76)62(39(61,3)40(63,64)4)14-54(23)30(70)46(19)6-42(17)26(50)66/h17-24H,5-16H2,1-4H3
InChIKeyFJBCBYOGDUGULB-UHFFFAOYSA-N
MW1052.95 g/mol
LogP-4.10
Rot. Bonds

About 1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone

1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone (PubChem CID 102158570) has the molecular formula C40H44N24O12 and a molecular weight of 1052.95 g/mol. Its IUPAC name is 1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone.

Molecular Properties

Compound Name1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone
PubChem CID102158570
Molecular FormulaC40H44N24O12
Molecular Weight1052.95 g/mol
Exact Mass1052.36
IUPAC Name1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone
SMILESCC12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)C1(C)N1CN3C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN2C1=O)C4C5%17)C6C7%16)C8(C)C9%15C)C%10C%11%14)C%12C%133
InChIInChI=1S/C40H44N24O12/c1-37-38(2)59-11-51-22-18-43(27(51)67)7-47-20-24-55(31(47)71)15-63-35(75)61-13-53-23-19-45(29(53)69)5-41-17-21(49(25(41)65)9-57(37)33(59)73)50-10-58(37)34(74)60(38)12-52(22)28(68)44(18)8-48(20)32(72)56(24)16-64-36(76)62(39(61,3)40(63,64)4)14-54(23)30(70)46(19)6-42(17)26(50)66/h17-24H,5-16H2,1-4H3
InChIKeyFJBCBYOGDUGULB-UHFFFAOYSA-N
XLogP-4.10
TPSA282.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.95
LogP ≤ 5-4.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone?
The IUPAC name of 1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone (CID 102158570) is 1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone.
What is the SMILES notation for 1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone?
The canonical SMILES for 1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone is CC12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)C1(C)N1CN3C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN2C1=O)C4C5%17)C6C7%16)C8(C)C9%15C)C%10C%11%14)C%12C%133.
What is the InChIKey of 1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone?
The InChIKey is FJBCBYOGDUGULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N24O12/c1-37-38(2)59-11-51-22-18-43(27(51)67)7-47-20-24-55(31(47)71)15-63-35(75)61-13-53-23-19-45(29(53)69)5-41-17-21(49(25(41)65)9-57(37)33(59)73)50-10-58(37)34(74)60(38)12-52(22)28(68)44(18)8-48(20)32(72)56(24)16-64-36(76)62(39(61,3)40(63,64)4)14-54(23)30(70)46(19)6-42(17)26(50)66/h17-24H,5-16H2,1-4H3.
What are the key properties of 1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone?
1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone has a molecular weight of 1052.95 g/mol, XLogP of -4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,15,16-tetramethyl-3,5,7,9,12,14,17,19,21,23,26,28,29,31,33,35,37,39,43,47,49,51,53,55-tetracosazanonadecacyclo[14.12.11.117,15.22,29.221,37.13,28.19,12.114,17.123,26.024,33.025,31.139,47.143,55.05,56.010,51.011,49.019,40.035,41.053,57]hexacontane-6,20,32,36,42,44,45,46,50,54,58,60-dodecone is sourced from PubChem (CID 102158570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).