2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene

C57H52N2P2+2 — CID 118136623

IUPAC2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene
SMILESCC(C)[P+]1(C)c2cc3ccccc3cc2Nc2cc3cc4ccccc4cc3cc2[P+](C)(C(C)C)c2cc3cc4ccccc4cc3cc2N(C)c2cc3ccccc3cc21
InChIInChI=1S/C57H52N2P2/c1-36(2)60(6)54-32-44-22-14-12-20-42(44)28-50(54)58-51-29-46-24-38-16-8-10-18-40(38)26-48(46)34-55(51)61(7,37(3)4)57-35-49-27-41-19-11-9-17-39(41)25-47(49)31-53(57)59(5)52-30-43-21-13-15-23-45(43)33-56(52)60/h8-37,58H,1-7H3/q+2
InChIKeyBPSSPIVFYQIPSH-UHFFFAOYSA-N
MW827.01 g/mol
LogP14.44
Rot. Bonds2

About 2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene

2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene (PubChem CID 118136623) has the molecular formula C57H52N2P2+2 and a molecular weight of 827.01 g/mol. Its IUPAC name is 2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene.

Molecular Properties

Compound Name2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene
PubChem CID118136623
Molecular FormulaC57H52N2P2+2
Molecular Weight827.01 g/mol
Exact Mass826.36
IUPAC Name2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene
SMILESCC(C)[P+]1(C)c2cc3ccccc3cc2Nc2cc3cc4ccccc4cc3cc2[P+](C)(C(C)C)c2cc3cc4ccccc4cc3cc2N(C)c2cc3ccccc3cc21
InChIInChI=1S/C57H52N2P2/c1-36(2)60(6)54-32-44-22-14-12-20-42(44)28-50(54)58-51-29-46-24-38-16-8-10-18-40(38)26-48(46)34-55(51)61(7,37(3)4)57-35-49-27-41-19-11-9-17-39(41)25-47(49)31-53(57)59(5)52-30-43-21-13-15-23-45(43)33-56(52)60/h8-37,58H,1-7H3/q+2
InChIKeyBPSSPIVFYQIPSH-UHFFFAOYSA-N
XLogP14.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.01
LogP ≤ 514.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene?
The IUPAC name of 2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene (CID 118136623) is 2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene.
What is the SMILES notation for 2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene?
The canonical SMILES for 2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene is CC(C)[P+]1(C)c2cc3ccccc3cc2Nc2cc3cc4ccccc4cc3cc2[P+](C)(C(C)C)c2cc3cc4ccccc4cc3cc2N(C)c2cc3ccccc3cc21.
What is the InChIKey of 2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene?
The InChIKey is BPSSPIVFYQIPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52N2P2/c1-36(2)60(6)54-32-44-22-14-12-20-42(44)28-50(54)58-51-29-46-24-38-16-8-10-18-40(38)26-48(46)34-55(51)61(7,37(3)4)57-35-49-27-41-19-11-9-17-39(41)25-47(49)31-53(57)59(5)52-30-43-21-13-15-23-45(43)33-56(52)60/h8-37,58H,1-7H3/q+2.
What are the key properties of 2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene?
2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene has a molecular weight of 827.01 g/mol, XLogP of 14.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17,28-trimethyl-2,28-di(propan-2-yl)-17,39-diaza-2,28-diphosphoniaundecacyclo[38.12.0.03,16.05,14.07,12.018,27.020,25.029,38.031,36.042,51.044,49]dopentaconta-1(52),3,5,7,9,11,13,15,18,20,22,24,26,29,31,33,35,37,40,42,44,46,48,50-tetracosaene is sourced from PubChem (CID 118136623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).