5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene

C68H96N2O4 — CID 122390987

IUPAC5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
SMILESCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCC)c2c1ccc1nc3c(ccc4c(OCCCCCCCCCC)c5ccccc5c(OCCCCCCCCCC)c43)nc12
InChIInChI=1S/C68H96N2O4/c1-5-9-13-17-21-25-29-37-49-71-65-53-41-33-35-43-55(53)67(73-51-39-31-27-23-19-15-11-7-3)61-57(65)45-47-59-63(61)69-60-48-46-58-62(64(60)70-59)68(74-52-40-32-28-24-20-16-12-8-4)56-44-36-34-42-54(56)66(58)72-50-38-30-26-22-18-14-10-6-2/h33-36,41-48H,5-32,37-40,49-52H2,1-4H3
InChIKeyCCYLHIVLCBUXFX-UHFFFAOYSA-N
MW1005.53 g/mol
LogP21.47
Rot. Bonds40

About 5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene

5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene (PubChem CID 122390987) has the molecular formula C68H96N2O4 and a molecular weight of 1005.53 g/mol. Its IUPAC name is 5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene.

Molecular Properties

Compound Name5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
PubChem CID122390987
Molecular FormulaC68H96N2O4
Molecular Weight1005.53 g/mol
Exact Mass1004.74
IUPAC Name5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
SMILESCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCC)c2c1ccc1nc3c(ccc4c(OCCCCCCCCCC)c5ccccc5c(OCCCCCCCCCC)c43)nc12
InChIInChI=1S/C68H96N2O4/c1-5-9-13-17-21-25-29-37-49-71-65-53-41-33-35-43-55(53)67(73-51-39-31-27-23-19-15-11-7-3)61-57(65)45-47-59-63(61)69-60-48-46-58-62(64(60)70-59)68(74-52-40-32-28-24-20-16-12-8-4)56-44-36-34-42-54(56)66(58)72-50-38-30-26-22-18-14-10-6-2/h33-36,41-48H,5-32,37-40,49-52H2,1-4H3
InChIKeyCCYLHIVLCBUXFX-UHFFFAOYSA-N
XLogP21.47
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.53
LogP ≤ 521.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
The IUPAC name of 5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene (CID 122390987) is 5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene.
What is the SMILES notation for 5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
The canonical SMILES for 5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene is CCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCC)c2c1ccc1nc3c(ccc4c(OCCCCCCCCCC)c5ccccc5c(OCCCCCCCCCC)c43)nc12.
What is the InChIKey of 5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
The InChIKey is CCYLHIVLCBUXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H96N2O4/c1-5-9-13-17-21-25-29-37-49-71-65-53-41-33-35-43-55(53)67(73-51-39-31-27-23-19-15-11-7-3)61-57(65)45-47-59-63(61)69-60-48-46-58-62(64(60)70-59)68(74-52-40-32-28-24-20-16-12-8-4)56-44-36-34-42-54(56)66(58)72-50-38-30-26-22-18-14-10-6-2/h33-36,41-48H,5-32,37-40,49-52H2,1-4H3.
What are the key properties of 5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene?
5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene has a molecular weight of 1005.53 g/mol, XLogP of 21.47, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,20,27-tetrakis-decoxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene is sourced from PubChem (CID 122390987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).