(11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene

C64H68N4P2+2 — CID 102140705

IUPAC(11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene
SMILESc1ccc([P+]2(c3ccccc3)c3ccccc3CN[C@@H]3CCCC[C@H]3NCc3ccccc3[P+](c3ccccc3)(c3ccccc3)c3ccccc3CN[C@@H]3CCCC[C@H]3NCc3ccccc32)cc1
InChIInChI=1S/C64H68N4P2/c1-5-29-53(30-6-1)69(54-31-7-2-8-32-54)61-41-21-13-25-49(61)45-65-57-37-17-19-39-59(57)67-47-51-27-15-23-43-63(51)70(55-33-9-3-10-34-55,56-35-11-4-12-36-56)64-44-24-16-28-52(64)48-68-60-40-20-18-38-58(60)66-46-50-26-14-22-42-62(50)69/h1-16,21-36,41-44,57-60,65-68H,17-20,37-40,45-48H2/q+2/t57-,58-,59-,60-/m1/s1
InChIKeyLXVMUFHAOKNUOQ-DPQQKFGISA-N
MW955.22 g/mol
LogP9.62
Rot. Bonds4

About (11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene

(11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene (PubChem CID 102140705) has the molecular formula C64H68N4P2+2 and a molecular weight of 955.22 g/mol. Its IUPAC name is (11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene.

Molecular Properties

Compound Name(11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene
PubChem CID102140705
Molecular FormulaC64H68N4P2+2
Molecular Weight955.22 g/mol
Exact Mass954.49
IUPAC Name(11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene
SMILESc1ccc([P+]2(c3ccccc3)c3ccccc3CN[C@@H]3CCCC[C@H]3NCc3ccccc3[P+](c3ccccc3)(c3ccccc3)c3ccccc3CN[C@@H]3CCCC[C@H]3NCc3ccccc32)cc1
InChIInChI=1S/C64H68N4P2/c1-5-29-53(30-6-1)69(54-31-7-2-8-32-54)61-41-21-13-25-49(61)45-65-57-37-17-19-39-59(57)67-47-51-27-15-23-43-63(51)70(55-33-9-3-10-34-55,56-35-11-4-12-36-56)64-44-24-16-28-52(64)48-68-60-40-20-18-38-58(60)66-46-50-26-14-22-42-62(50)69/h1-16,21-36,41-44,57-60,65-68H,17-20,37-40,45-48H2/q+2/t57-,58-,59-,60-/m1/s1
InChIKeyLXVMUFHAOKNUOQ-DPQQKFGISA-N
XLogP9.62
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.22
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene?
The IUPAC name of (11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene (CID 102140705) is (11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene.
What is the SMILES notation for (11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene?
The canonical SMILES for (11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene is c1ccc([P+]2(c3ccccc3)c3ccccc3CN[C@@H]3CCCC[C@H]3NCc3ccccc3[P+](c3ccccc3)(c3ccccc3)c3ccccc3CN[C@@H]3CCCC[C@H]3NCc3ccccc32)cc1.
What is the InChIKey of (11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene?
The InChIKey is LXVMUFHAOKNUOQ-DPQQKFGISA-N. The full InChI is InChI=1S/C64H68N4P2/c1-5-29-53(30-6-1)69(54-31-7-2-8-32-54)61-41-21-13-25-49(61)45-65-57-37-17-19-39-59(57)67-47-51-27-15-23-43-63(51)70(55-33-9-3-10-34-55,56-35-11-4-12-36-56)64-44-24-16-28-52(64)48-68-60-40-20-18-38-58(60)66-46-50-26-14-22-42-62(50)69/h1-16,21-36,41-44,57-60,65-68H,17-20,37-40,45-48H2/q+2/t57-,58-,59-,60-/m1/s1.
What are the key properties of (11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene?
(11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene has a molecular weight of 955.22 g/mol, XLogP of 9.62, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,16R,34R,39R)-2,2,25,25-tetraphenyl-10,17,33,40-tetraza-2,25-diphosphoniaheptacyclo[40.4.0.03,8.011,16.019,24.026,31.034,39]hexatetraconta-1(46),3,5,7,19,21,23,26,28,30,42,44-dodecaene is sourced from PubChem (CID 102140705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).