25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene

C88H140O12P4 — CID 4235475

IUPAC25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
SMILESCCCCCCCCOP1Oc2cc3c4cc2C(CCCCCCC)c2cc5c(cc2O1)OP(OCCCCCCCC)Oc1cc2c(cc1C5CCCCCCC)C(CCCCCCC)c1cc(c(cc1OP(OCCCCCCCC)O2)OP(OCCCCCCCC)O3)C4CCCCCCC
InChIInChI=1S/C88H140O12P4/c1-9-17-25-33-41-49-57-89-101-93-81-65-83-75-61-73(81)69(53-45-37-29-21-13-5)74-62-76-71(55-47-39-31-23-15-7)78-64-80-72(56-48-40-32-24-16-8)79-63-77(70(75)54-46-38-30-22-14-6)85(97-102(95-83)90-58-50-42-34-26-18-10-2)67-87(79)99-104(92-60-52-44-36-28-20-12-4)100-88(80)68-86(78)98-103(96-84(76)66-82(74)94-101)91-59-51-43-35-27-19-11-3/h61-72H,9-60H2,1-8H3
InChIKeyFAMPNQFHCGDCMI-UHFFFAOYSA-N
MW1513.97 g/mol
LogP31.47
Rot. Bonds56

About 25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene

25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene (PubChem CID 4235475) has the molecular formula C88H140O12P4 and a molecular weight of 1513.97 g/mol. Its IUPAC name is 25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene.

Molecular Properties

Compound Name25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
PubChem CID4235475
Molecular FormulaC88H140O12P4
Molecular Weight1513.97 g/mol
Exact Mass1512.93
IUPAC Name25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
SMILESCCCCCCCCOP1Oc2cc3c4cc2C(CCCCCCC)c2cc5c(cc2O1)OP(OCCCCCCCC)Oc1cc2c(cc1C5CCCCCCC)C(CCCCCCC)c1cc(c(cc1OP(OCCCCCCCC)O2)OP(OCCCCCCCC)O3)C4CCCCCCC
InChIInChI=1S/C88H140O12P4/c1-9-17-25-33-41-49-57-89-101-93-81-65-83-75-61-73(81)69(53-45-37-29-21-13-5)74-62-76-71(55-47-39-31-23-15-7)78-64-80-72(56-48-40-32-24-16-8)79-63-77(70(75)54-46-38-30-22-14-6)85(97-102(95-83)90-58-50-42-34-26-18-10-2)67-87(79)99-104(92-60-52-44-36-28-20-12-4)100-88(80)68-86(78)98-103(96-84(76)66-82(74)94-101)91-59-51-43-35-27-19-11-3/h61-72H,9-60H2,1-8H3
InChIKeyFAMPNQFHCGDCMI-UHFFFAOYSA-N
XLogP31.47
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds56
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001513.97
LogP ≤ 531.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?
The IUPAC name of 25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene (CID 4235475) is 25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene.
What is the SMILES notation for 25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?
The canonical SMILES for 25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene is CCCCCCCCOP1Oc2cc3c4cc2C(CCCCCCC)c2cc5c(cc2O1)OP(OCCCCCCCC)Oc1cc2c(cc1C5CCCCCCC)C(CCCCCCC)c1cc(c(cc1OP(OCCCCCCCC)O2)OP(OCCCCCCCC)O3)C4CCCCCCC.
What is the InChIKey of 25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?
The InChIKey is FAMPNQFHCGDCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H140O12P4/c1-9-17-25-33-41-49-57-89-101-93-81-65-83-75-61-73(81)69(53-45-37-29-21-13-5)74-62-76-71(55-47-39-31-23-15-7)78-64-80-72(56-48-40-32-24-16-8)79-63-77(70(75)54-46-38-30-22-14-6)85(97-102(95-83)90-58-50-42-34-26-18-10-2)67-87(79)99-104(92-60-52-44-36-28-20-12-4)100-88(80)68-86(78)98-103(96-84(76)66-82(74)94-101)91-59-51-43-35-27-19-11-3/h61-72H,9-60H2,1-8H3.
What are the key properties of 25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?
25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene has a molecular weight of 1513.97 g/mol, XLogP of 31.47, 56 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene is sourced from PubChem (CID 4235475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).