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

C100H158N4O4 — CID 102283940

IUPAC13,29-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
SMILESCCCCCCCCCCCCCCCCOc1cc2nc3c4cc(C(C)(C)C)cc5c6nc7cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc7nc6c6c(C(C)(C)C)ccc(c3nc2cc1OCCCCCCCCCCCCCCCC)c6c45
InChIInChI=1S/C100H158N4O4/c1-11-15-19-23-27-31-35-39-43-47-51-55-59-63-69-105-88-75-84-85(76-89(88)106-70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-2)102-96-81-73-79(99(5,6)7)74-82-92(81)93-80(95(96)101-84)67-68-83(100(8,9)10)94(93)98-97(82)103-86-77-90(107-71-65-61-57-53-49-45-41-37-33-29-25-21-17-13-3)91(78-87(86)104-98)108-72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-4/h67-68,73-78H,11-66,69-72H2,1-10H3
InChIKeyAIHKSFRHTNBYOI-UHFFFAOYSA-N
MW1480.39 g/mol
LogP32.81
Rot. Bonds64

About 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

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 (PubChem CID 102283940) has the molecular formula C100H158N4O4 and a molecular weight of 1480.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,29-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
PubChem CID102283940
Molecular FormulaC100H158N4O4
Molecular Weight1480.39 g/mol
Exact Mass1479.23
IUPAC Name13,29-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
SMILESCCCCCCCCCCCCCCCCOc1cc2nc3c4cc(C(C)(C)C)cc5c6nc7cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc7nc6c6c(C(C)(C)C)ccc(c3nc2cc1OCCCCCCCCCCCCCCCC)c6c45
InChIInChI=1S/C100H158N4O4/c1-11-15-19-23-27-31-35-39-43-47-51-55-59-63-69-105-88-75-84-85(76-89(88)106-70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-2)102-96-81-73-79(99(5,6)7)74-82-92(81)93-80(95(96)101-84)67-68-83(100(8,9)10)94(93)98-97(82)103-86-77-90(107-71-65-61-57-53-49-45-41-37-33-29-25-21-17-13-3)91(78-87(86)104-98)108-72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-4/h67-68,73-78H,11-66,69-72H2,1-10H3
InChIKeyAIHKSFRHTNBYOI-UHFFFAOYSA-N
XLogP32.81
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds64
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001480.39
LogP ≤ 532.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 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 with MolForge

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Related Compounds

13,29-ditert-butyl-6,7,21,22-tetradodecoxy-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
CID 102283941
14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-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(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene
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11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline
CID 101484638
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CID 64763672
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
18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile
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CID 139930060
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 102283940) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCOc1cc2nc3c4cc(C(C)(C)C)cc5c6nc7cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)cc7nc6c6c(C(C)(C)C)ccc(c3nc2cc1OCCCCCCCCCCCCCCCC)c6c45.
What is the InChIKey of 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?
The InChIKey is AIHKSFRHTNBYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H158N4O4/c1-11-15-19-23-27-31-35-39-43-47-51-55-59-63-69-105-88-75-84-85(76-89(88)106-70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-2)102-96-81-73-79(99(5,6)7)74-82-92(81)93-80(95(96)101-84)67-68-83(100(8,9)10)94(93)98-97(82)103-86-77-90(107-71-65-61-57-53-49-45-41-37-33-29-25-21-17-13-3)91(78-87(86)104-98)108-72-66-62-58-54-50-46-42-38-34-30-26-22-18-14-4/h67-68,73-78H,11-66,69-72H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 1480.39 g/mol, XLogP of 32.81, 64 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102283940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).