6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene

C48H60N6O6 — CID 86222385

IUPAC6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESCCCCOc1cc2nc3c4nc5cc(OCCCC)c(OCCCC)cc5nc4c4nc5cc(OCCCC)c(OCCCC)cc5nc4c3nc2cc1OCCCC
InChIInChI=1S/C48H60N6O6/c1-7-13-19-55-37-25-31-32(26-38(37)56-20-14-8-2)50-44-43(49-31)45-47(53-34-28-40(58-22-16-10-4)39(27-33(34)51-45)57-21-15-9-3)48-46(44)52-35-29-41(59-23-17-11-5)42(30-36(35)54-48)60-24-18-12-6/h25-30H,7-24H2,1-6H3
InChIKeyRMUFQPSMNSBROG-UHFFFAOYSA-N
MW817.04 g/mol
LogP12.05
Rot. Bonds24

About 6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene

6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene (PubChem CID 86222385) has the molecular formula C48H60N6O6 and a molecular weight of 817.04 g/mol. Its IUPAC name is 6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene.

Molecular Properties

Compound Name6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
PubChem CID86222385
Molecular FormulaC48H60N6O6
Molecular Weight817.04 g/mol
Exact Mass816.46
IUPAC Name6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESCCCCOc1cc2nc3c4nc5cc(OCCCC)c(OCCCC)cc5nc4c4nc5cc(OCCCC)c(OCCCC)cc5nc4c3nc2cc1OCCCC
InChIInChI=1S/C48H60N6O6/c1-7-13-19-55-37-25-31-32(26-38(37)56-20-14-8-2)50-44-43(49-31)45-47(53-34-28-40(58-22-16-10-4)39(27-33(34)51-45)57-21-15-9-3)48-46(44)52-35-29-41(59-23-17-11-5)42(30-36(35)54-48)60-24-18-12-6/h25-30H,7-24H2,1-6H3
InChIKeyRMUFQPSMNSBROG-UHFFFAOYSA-N
XLogP12.05
TPSA132.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.04
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene with MolForge

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Launch Full Analysis

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13,29-ditert-butyl-6,7,21,22-tetrahexadecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene
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CID 102283941

Frequently Asked Questions

What is the IUPAC name of 6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The IUPAC name of 6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene (CID 86222385) is 6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene.
What is the SMILES notation for 6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The canonical SMILES for 6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene is CCCCOc1cc2nc3c4nc5cc(OCCCC)c(OCCCC)cc5nc4c4nc5cc(OCCCC)c(OCCCC)cc5nc4c3nc2cc1OCCCC.
What is the InChIKey of 6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The InChIKey is RMUFQPSMNSBROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N6O6/c1-7-13-19-55-37-25-31-32(26-38(37)56-20-14-8-2)50-44-43(49-31)45-47(53-34-28-40(58-22-16-10-4)39(27-33(34)51-45)57-21-15-9-3)48-46(44)52-35-29-41(59-23-17-11-5)42(30-36(35)54-48)60-24-18-12-6/h25-30H,7-24H2,1-6H3.
What are the key properties of 6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene has a molecular weight of 817.04 g/mol, XLogP of 12.05, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene is sourced from PubChem (CID 86222385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).