methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium

C42H40P2+2 — CID 134851634

IUPACmethyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium
SMILESC[P+](c1ccccc1)(c1ccccc1)c1cc2ccc1CCc1ccc(c([P+](C)(c3ccccc3)c3ccccc3)c1)CC2
InChIInChI=1S/C42H40P2/c1-43(37-15-7-3-8-16-37,38-17-9-4-10-18-38)41-31-33-23-27-35(41)29-25-34-24-28-36(30-26-33)42(32-34)44(2,39-19-11-5-12-20-39)40-21-13-6-14-22-40/h3-24,27-28,31-32H,25-26,29-30H2,1-2H3/q+2
InChIKeyCGQITTVVFAHMQE-UHFFFAOYSA-N
MW606.73 g/mol
LogP7.42
Rot. Bonds6

About methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium

methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium (PubChem CID 134851634) has the molecular formula C42H40P2+2 and a molecular weight of 606.73 g/mol. Its IUPAC name is methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium.

Molecular Properties

Compound Namemethyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium
PubChem CID134851634
Molecular FormulaC42H40P2+2
Molecular Weight606.73 g/mol
Exact Mass606.26
IUPAC Namemethyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium
SMILESC[P+](c1ccccc1)(c1ccccc1)c1cc2ccc1CCc1ccc(c([P+](C)(c3ccccc3)c3ccccc3)c1)CC2
InChIInChI=1S/C42H40P2/c1-43(37-15-7-3-8-16-37,38-17-9-4-10-18-38)41-31-33-23-27-35(41)29-25-34-24-28-36(30-26-33)42(32-34)44(2,39-19-11-5-12-20-39)40-21-13-6-14-22-40/h3-24,27-28,31-32H,25-26,29-30H2,1-2H3/q+2
InChIKeyCGQITTVVFAHMQE-UHFFFAOYSA-N
XLogP7.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-(1,1,1-trideuteriopropan-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
CID 101091322
[11-di(propan-2-yl)phosphanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-di(propan-2-yl)phosphane
CID 11585762
(1S,2S)-N,N'-diphenyl-1,2-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethane-1,2-diamine
CID 101190100
manganese(2+);methyl(triphenyl)phosphanium;dibromide
CID 175373163
5,12-dibenzyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 101191154
5-(bromomethyl)tetracyclo[14.2.2.24,7.210,13]tetracosa-1(19),4,6,10(22),11,13(21),16(20),17,23-nonaene
CID 15184281
N,2-dimethyl-3-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)propanamide
CID 10572045
[3-benzoyl-2,4-bis(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)cyclobutyl]-phenylmethanone
CID 122208536
(10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium
CID 89282822
methyl(triphenyl)phosphanium;tetrafluoroalumanuide
CID 21264908
bis(methyl(triphenyl)phosphanium) ditriiodide
CID 139175136
methyl(triphenyl)phosphanium hexafluorophosphate
CID 19831321

Frequently Asked Questions

What is the IUPAC name of methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium?
The IUPAC name of methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium (CID 134851634) is methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium.
What is the SMILES notation for methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium?
The canonical SMILES for methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium is C[P+](c1ccccc1)(c1ccccc1)c1cc2ccc1CCc1ccc(c([P+](C)(c3ccccc3)c3ccccc3)c1)CC2.
What is the InChIKey of methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium?
The InChIKey is CGQITTVVFAHMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40P2/c1-43(37-15-7-3-8-16-37,38-17-9-4-10-18-38)41-31-33-23-27-35(41)29-25-34-24-28-36(30-26-33)42(32-34)44(2,39-19-11-5-12-20-39)40-21-13-6-14-22-40/h3-24,27-28,31-32H,25-26,29-30H2,1-2H3/q+2.
What are the key properties of methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium?
methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium has a molecular weight of 606.73 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium is sourced from PubChem (CID 134851634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).