2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone

C78H102N6O12 — CID 11217148

IUPAC2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone
SMILES[2H]c1[nH]c2cc(OCCCCCC)c(OCCCCCC)cc2[nH]c([2H])c2c(=O)c(=O)c(c([2H])[nH]c3cc(OCCCCCC)c(OCCCCCC)cc3[nH]c([2H])c3c(=O)c(=O)c(c([2H])[nH]c4cc(OCCCCCC)c(OCCCCCC)cc4[nH]c([2H])c4c(=O)c(=O)c1C=C4)C=C3)C=C2
InChIInChI=1S/C78H102N6O12/c1-7-13-19-25-37-91-67-43-61-62(44-68(67)92-38-26-20-14-8-2)80-50-56-33-34-58(76(88)74(56)86)52-82-65-47-71(95-41-29-23-17-11-5)72(96-42-30-24-18-12-6)48-66(65)84-54-60-36-35-59(77(89)78(60)90)53-83-64-46-70(94-40-28-22-16-10-4)69(93-39-27-21-15-9-3)45-63(64)81-51-57-32-31-55(49-79-61)73(85)75(57)87/h31-36,43-54,79-84H,7-30,37-42H2,1-6H3/b55-49-,56-50-,57-51-,58-52-,59-53-,60-54-/i49D,50D,51D,52D,53D,54D
InChIKeyKKJPPSOLVADSMO-FNGMUUHWSA-N
MW1321.74 g/mol
LogP17.23
Rot. Bonds36

About 2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone

2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone (PubChem CID 11217148) has the molecular formula C78H102N6O12 and a molecular weight of 1321.74 g/mol. Its IUPAC name is 2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone.

Molecular Properties

Compound Name2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone
PubChem CID11217148
Molecular FormulaC78H102N6O12
Molecular Weight1321.74 g/mol
Exact Mass1320.79
IUPAC Name2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone
SMILES[2H]c1[nH]c2cc(OCCCCCC)c(OCCCCCC)cc2[nH]c([2H])c2c(=O)c(=O)c(c([2H])[nH]c3cc(OCCCCCC)c(OCCCCCC)cc3[nH]c([2H])c3c(=O)c(=O)c(c([2H])[nH]c4cc(OCCCCCC)c(OCCCCCC)cc4[nH]c([2H])c4c(=O)c(=O)c1C=C4)C=C3)C=C2
InChIInChI=1S/C78H102N6O12/c1-7-13-19-25-37-91-67-43-61-62(44-68(67)92-38-26-20-14-8-2)80-50-56-33-34-58(76(88)74(56)86)52-82-65-47-71(95-41-29-23-17-11-5)72(96-42-30-24-18-12-6)48-66(65)84-54-60-36-35-59(77(89)78(60)90)53-83-64-46-70(94-40-28-22-16-10-4)69(93-39-27-21-15-9-3)45-63(64)81-51-57-32-31-55(49-79-61)73(85)75(57)87/h31-36,43-54,79-84H,7-30,37-42H2,1-6H3/b55-49-,56-50-,57-51-,58-52-,59-53-,60-54-/i49D,50D,51D,52D,53D,54D
InChIKeyKKJPPSOLVADSMO-FNGMUUHWSA-N
XLogP17.23
TPSA252.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001321.74
LogP ≤ 517.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone with MolForge

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Related Compounds

6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone
CID 11700990
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
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2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
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2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
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CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
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CID 139761510
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
CID 71614381
1,2-bis(bromomethyl)-4,5-dipentoxybenzene
CID 141467744
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460

Frequently Asked Questions

What is the IUPAC name of 2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone?
The IUPAC name of 2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone (CID 11217148) is 2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone.
What is the SMILES notation for 2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone?
The canonical SMILES for 2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone is [2H]c1[nH]c2cc(OCCCCCC)c(OCCCCCC)cc2[nH]c([2H])c2c(=O)c(=O)c(c([2H])[nH]c3cc(OCCCCCC)c(OCCCCCC)cc3[nH]c([2H])c3c(=O)c(=O)c(c([2H])[nH]c4cc(OCCCCCC)c(OCCCCCC)cc4[nH]c([2H])c4c(=O)c(=O)c1C=C4)C=C3)C=C2.
What is the InChIKey of 2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone?
The InChIKey is KKJPPSOLVADSMO-FNGMUUHWSA-N. The full InChI is InChI=1S/C78H102N6O12/c1-7-13-19-25-37-91-67-43-61-62(44-68(67)92-38-26-20-14-8-2)80-50-56-33-34-58(76(88)74(56)86)52-82-65-47-71(95-41-29-23-17-11-5)72(96-42-30-24-18-12-6)48-66(65)84-54-60-36-35-59(77(89)78(60)90)53-83-64-46-70(94-40-28-22-16-10-4)69(93-39-27-21-15-9-3)45-63(64)81-51-57-32-31-55(49-79-61)73(85)75(57)87/h31-36,43-54,79-84H,7-30,37-42H2,1-6H3/b55-49-,56-50-,57-51-,58-52-,59-53-,60-54-/i49D,50D,51D,52D,53D,54D.
What are the key properties of 2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone?
2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone has a molecular weight of 1321.74 g/mol, XLogP of 17.23, 36 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone is sourced from PubChem (CID 11217148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).