4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene

C50H32P2 — CID 134951025

IUPAC4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene
SMILESCc1ccc2cccc3c2c1c1c2c4c(C)ccc5cccc(c54)p4c5cccc6ccc(C)c(c65)c(c5c6c(C)ccc7cccc(c76)p3c15)c24
InChIInChI=1S/C50H32P2/c1-25-17-21-29-9-5-13-33-41(29)37(25)45-46-38-26(2)18-22-30-10-7-15-35(42(30)38)52-36-16-8-12-32-24-20-28(4)40(44(32)36)48(50(46)52)47-39-27(3)19-23-31-11-6-14-34(43(31)39)51(33)49(45)47/h5-24H,1-4H3
InChIKeyKHSGYPCCWJGZBU-UHFFFAOYSA-N
MW694.75 g/mol
LogP16.20
Rot. Bonds

About 4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene

4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene (PubChem CID 134951025) has the molecular formula C50H32P2 and a molecular weight of 694.75 g/mol. Its IUPAC name is 4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene.

Molecular Properties

Compound Name4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene
PubChem CID134951025
Molecular FormulaC50H32P2
Molecular Weight694.75 g/mol
Exact Mass694.20
IUPAC Name4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene
SMILESCc1ccc2cccc3c2c1c1c2c4c(C)ccc5cccc(c54)p4c5cccc6ccc(C)c(c65)c(c5c6c(C)ccc7cccc(c76)p3c15)c24
InChIInChI=1S/C50H32P2/c1-25-17-21-29-9-5-13-33-41(29)37(25)45-46-38-26(2)18-22-30-10-7-15-35(42(30)38)52-36-16-8-12-32-24-20-28(4)40(44(32)36)48(50(46)52)47-39-27(3)19-23-31-11-6-14-34(43(31)39)51(33)49(45)47/h5-24H,1-4H3
InChIKeyKHSGYPCCWJGZBU-UHFFFAOYSA-N
XLogP16.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.75
LogP ≤ 516.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene with MolForge

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Related Compounds

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CID 140728920

Frequently Asked Questions

What is the IUPAC name of 4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene?
The IUPAC name of 4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene (CID 134951025) is 4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene.
What is the SMILES notation for 4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene?
The canonical SMILES for 4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene is Cc1ccc2cccc3c2c1c1c2c4c(C)ccc5cccc(c54)p4c5cccc6ccc(C)c(c65)c(c5c6c(C)ccc7cccc(c76)p3c15)c24.
What is the InChIKey of 4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene?
The InChIKey is KHSGYPCCWJGZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32P2/c1-25-17-21-29-9-5-13-33-41(29)37(25)45-46-38-26(2)18-22-30-10-7-15-35(42(30)38)52-36-16-8-12-32-24-20-28(4)40(44(32)36)48(50(46)52)47-39-27(3)19-23-31-11-6-14-34(43(31)39)51(33)49(45)47/h5-24H,1-4H3.
What are the key properties of 4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene?
4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene has a molecular weight of 694.75 g/mol, XLogP of 16.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,20,25,41-tetramethyl-12,33-diphosphatridecacyclo[21.19.1.12,12.13,7.113,17.124,28.134,38.033,43.011,48.021,46.022,47.032,45.042,44]octatetraconta-1,3,5,7(48),8,10,13,15,17(46),18,20,22(47),23(43),24,26,28(45),29,31,34,36,38(44),39,41-tricosaene is sourced from PubChem (CID 134951025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).