(2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane

C49H52P2 — CID 134991120

IUPAC(2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane
SMILESCc1cc(C)cc(P(c2cc(C)c(C)c(C)c2)c2cc3ccc2CCc2ccc(c(P(c4cc(C)cc(C)c4)c4ccc(C)cc4C)c2)CC3)c1
InChIInChI=1S/C49H52P2/c1-31-10-19-47(38(8)22-31)51(45-25-34(4)21-35(5)26-45)49-30-41-12-16-42-15-11-40(13-17-43(49)18-14-41)29-48(42)50(44-23-32(2)20-33(3)24-44)46-27-36(6)39(9)37(7)28-46/h10-11,14-15,18-30H,12-13,16-17H2,1-9H3
InChIKeyDSQMHXQNNAESFT-UHFFFAOYSA-N
MW702.90 g/mol
LogP9.86
Rot. Bonds6

About (2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane

(2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane (PubChem CID 134991120) has the molecular formula C49H52P2 and a molecular weight of 702.90 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane
PubChem CID134991120
Molecular FormulaC49H52P2
Molecular Weight702.90 g/mol
Exact Mass702.35
IUPAC Name(2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane
SMILESCc1cc(C)cc(P(c2cc(C)c(C)c(C)c2)c2cc3ccc2CCc2ccc(c(P(c4cc(C)cc(C)c4)c4ccc(C)cc4C)c2)CC3)c1
InChIInChI=1S/C49H52P2/c1-31-10-19-47(38(8)22-31)51(45-25-34(4)21-35(5)26-45)49-30-41-12-16-42-15-11-40(13-17-43(49)18-14-41)29-48(42)50(44-23-32(2)20-33(3)24-44)46-27-36(6)39(9)37(7)28-46/h10-11,14-15,18-30H,12-13,16-17H2,1-9H3
InChIKeyDSQMHXQNNAESFT-UHFFFAOYSA-N
XLogP9.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 59.86
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

[11-bis(3,5-dimethylphenyl)phosphanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-bis(3,5-dimethylphenyl)phosphane;1,2-diphenylethane-1,2-diamine;ruthenium(2+);dichloride
CID 175687704
palladium(2+);bis(tris(2,4-dimethylphenyl)phosphane)
CID 19087177
bis(2,4-dimethylphenyl)-phenylphosphane
CID 12046948
5,11-bis(2,4,6-trimethylphenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 14921005
5-N,11-N-bis(2,4,6-trimethylphenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-diamine
CID 138453906
[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
[12,15-bis[bis(2,6-dimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]methanol
CID 59762666
1,2,3,5-tetramethylbenzene;bis(1,2,4-trimethylbenzene);1,4-xylene
CID 157447220
1-[2-bis(3,5-dimethylphenyl)phosphanyl-5,6,7,8-tetrahydronaphthalen-1-yl]-N,N-dimethyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 11376230
3,7-dimethyl-1,2-dihydronaphthalene;ethane;methane
CID 144671945
3,6-dimethyl-1,2-dihydronaphthalene;propane
CID 144809006
[13-[tert-butyl(dimethyl)silyl]oxy-11-diphenylphosphanyl-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-diphenylphosphane
CID 58729439

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane?
The IUPAC name of (2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane (CID 134991120) is (2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane.
What is the SMILES notation for (2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane?
The canonical SMILES for (2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane is Cc1cc(C)cc(P(c2cc(C)c(C)c(C)c2)c2cc3ccc2CCc2ccc(c(P(c4cc(C)cc(C)c4)c4ccc(C)cc4C)c2)CC3)c1.
What is the InChIKey of (2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane?
The InChIKey is DSQMHXQNNAESFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52P2/c1-31-10-19-47(38(8)22-31)51(45-25-34(4)21-35(5)26-45)49-30-41-12-16-42-15-11-40(13-17-43(49)18-14-41)29-48(42)50(44-23-32(2)20-33(3)24-44)46-27-36(6)39(9)37(7)28-46/h10-11,14-15,18-30H,12-13,16-17H2,1-9H3.
What are the key properties of (2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane?
(2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane has a molecular weight of 702.90 g/mol, XLogP of 9.86, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-(3,5-dimethylphenyl)-[11-[(3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phosphane is sourced from PubChem (CID 134991120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).