(7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone

C60H42N6O12 — CID 155061131

IUPAC(7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone
SMILESO=C1c2ccc3c4c5ccc(c24)C(=O)N1C1CCCC[C@H]1N1C(=O)c2ccc4c6c(ccc(c26)C1=O)C(=O)N(C4=O)[C@@H]1CCCC[C@H]1N1C(=O)c2ccc4c6c(ccc(c26)C1=O)C(=O)N(C4=O)[C@@H]1CCCC[C@H]1N(C3=O)C5=O
InChIInChI=1S/C60H42N6O12/c67-49-25-13-15-29-45-30-16-14-26(43(25)45)50(68)61(49)37-7-1-2-8-38(37)62-51(69)27-17-19-31-46-32(20-18-28(44(27)46)52(62)70)56(74)64(55(31)73)41-11-5-6-12-42(41)66-59(77)35-23-21-33-47-34(22-24-36(48(35)47)60(66)78)58(76)65(57(33)75)40-10-4-3-9-39(40)63(53(29)71)54(30)72/h13-24,37-42H,1-12H2/t37-,38-,39-,40-,41-,42?/m1/s1
InChIKeyJADKLUFYQQCKCA-VIJMIIPNSA-N
MW1039.03 g/mol
LogP7.07
Rot. Bonds

About (7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone

(7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone (PubChem CID 155061131) has the molecular formula C60H42N6O12 and a molecular weight of 1039.03 g/mol. Its IUPAC name is (7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone.

Molecular Properties

Compound Name(7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone
PubChem CID155061131
Molecular FormulaC60H42N6O12
Molecular Weight1039.03 g/mol
Exact Mass1038.29
IUPAC Name(7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone
SMILESO=C1c2ccc3c4c5ccc(c24)C(=O)N1C1CCCC[C@H]1N1C(=O)c2ccc4c6c(ccc(c26)C1=O)C(=O)N(C4=O)[C@@H]1CCCC[C@H]1N1C(=O)c2ccc4c6c(ccc(c26)C1=O)C(=O)N(C4=O)[C@@H]1CCCC[C@H]1N(C3=O)C5=O
InChIInChI=1S/C60H42N6O12/c67-49-25-13-15-29-45-30-16-14-26(43(25)45)50(68)61(49)37-7-1-2-8-38(37)62-51(69)27-17-19-31-46-32(20-18-28(44(27)46)52(62)70)56(74)64(55(31)73)41-11-5-6-12-42(41)66-59(77)35-23-21-33-47-34(22-24-36(48(35)47)60(66)78)58(76)65(57(33)75)40-10-4-3-9-39(40)63(53(29)71)54(30)72/h13-24,37-42H,1-12H2/t37-,38-,39-,40-,41-,42?/m1/s1
InChIKeyJADKLUFYQQCKCA-VIJMIIPNSA-N
XLogP7.07
TPSA224.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.03
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone?
The IUPAC name of (7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone (CID 155061131) is (7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone.
What is the SMILES notation for (7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone?
The canonical SMILES for (7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone is O=C1c2ccc3c4c5ccc(c24)C(=O)N1C1CCCC[C@H]1N1C(=O)c2ccc4c6c(ccc(c26)C1=O)C(=O)N(C4=O)[C@@H]1CCCC[C@H]1N1C(=O)c2ccc4c6c(ccc(c26)C1=O)C(=O)N(C4=O)[C@@H]1CCCC[C@H]1N(C3=O)C5=O.
What is the InChIKey of (7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone?
The InChIKey is JADKLUFYQQCKCA-VIJMIIPNSA-N. The full InChI is InChI=1S/C60H42N6O12/c67-49-25-13-15-29-45-30-16-14-26(43(25)45)50(68)61(49)37-7-1-2-8-38(37)62-51(69)27-17-19-31-46-32(20-18-28(44(27)46)52(62)70)56(74)64(55(31)73)41-11-5-6-12-42(41)66-59(77)35-23-21-33-47-34(22-24-36(48(35)47)60(66)78)58(76)65(57(33)75)40-10-4-3-9-39(40)63(53(29)71)54(30)72/h13-24,37-42H,1-12H2/t37-,38-,39-,40-,41-,42?/m1/s1.
What are the key properties of (7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone?
(7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone has a molecular weight of 1039.03 g/mol, XLogP of 7.07, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,12R,27R,32R,52R)-6,13,26,33,46,53-hexazahexadecacyclo[51.7.1.16,58.113,21.118,26.133,41.138,46.04,59.07,12.015,20.019,24.027,32.035,40.039,44.047,52.055,60]hexahexaconta-1(60),2,4(59),15,17,19(24),20,22,35(40),36,38,41,43,55,57-pentadecaene-5,14,25,34,45,54,61,62,63,64,65,66-dodecone is sourced from PubChem (CID 155061131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).