9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene

C68H56Cl8P4+4 — CID 6333574

IUPAC9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene
SMILESClc1c(Cl)c2c(Cl)c(Cl)c1C[P+](c1ccccc1)(c1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)Cc1c(Cl)c(Cl)c(c(Cl)c1Cl)C[P+](c1ccccc1)(c1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C68H56Cl8P4/c69-61-57-45-77(49-25-9-1-10-26-49,50-27-11-2-12-28-50)41-42-78(51-29-13-3-14-30-51,52-31-15-4-16-32-52)46-58-65(73)67(75)60(68(76)66(58)74)48-80(55-37-21-7-22-38-55,56-39-23-8-24-40-56)44-43-79(53-33-17-5-18-34-53,54-35-19-6-20-36-54)47-59(63(61)71)64(72)62(57)70/h1-40H,41-48H2/q+4
InChIKeyIMQIMBKGPPHTDQ-UHFFFAOYSA-N
MW1280.72 g/mol
LogP19.30
Rot. Bonds8

About 9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene

9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene (PubChem CID 6333574) has the molecular formula C68H56Cl8P4+4 and a molecular weight of 1280.72 g/mol. Its IUPAC name is 9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene.

Molecular Properties

Compound Name9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene
PubChem CID6333574
Molecular FormulaC68H56Cl8P4+4
Molecular Weight1280.72 g/mol
Exact Mass1276.08
IUPAC Name9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene
SMILESClc1c(Cl)c2c(Cl)c(Cl)c1C[P+](c1ccccc1)(c1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)Cc1c(Cl)c(Cl)c(c(Cl)c1Cl)C[P+](c1ccccc1)(c1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C68H56Cl8P4/c69-61-57-45-77(49-25-9-1-10-26-49,50-27-11-2-12-28-50)41-42-78(51-29-13-3-14-30-51,52-31-15-4-16-32-52)46-58-65(73)67(75)60(68(76)66(58)74)48-80(55-37-21-7-22-38-55,56-39-23-8-24-40-56)44-43-79(53-33-17-5-18-34-53,54-35-19-6-20-36-54)47-59(63(61)71)64(72)62(57)70/h1-40H,41-48H2/q+4
InChIKeyIMQIMBKGPPHTDQ-UHFFFAOYSA-N
XLogP19.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001280.72
LogP ≤ 519.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene?
The IUPAC name of 9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene (CID 6333574) is 9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene.
What is the SMILES notation for 9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene?
The canonical SMILES for 9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene is Clc1c(Cl)c2c(Cl)c(Cl)c1C[P+](c1ccccc1)(c1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)Cc1c(Cl)c(Cl)c(c(Cl)c1Cl)C[P+](c1ccccc1)(c1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)C2.
What is the InChIKey of 9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene?
The InChIKey is IMQIMBKGPPHTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56Cl8P4/c69-61-57-45-77(49-25-9-1-10-26-49,50-27-11-2-12-28-50)41-42-78(51-29-13-3-14-30-51,52-31-15-4-16-32-52)46-58-65(73)67(75)60(68(76)66(58)74)48-80(55-37-21-7-22-38-55,56-39-23-8-24-40-56)44-43-79(53-33-17-5-18-34-53,54-35-19-6-20-36-54)47-59(63(61)71)64(72)62(57)70/h1-40H,41-48H2/q+4.
What are the key properties of 9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene?
9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene has a molecular weight of 1280.72 g/mol, XLogP of 19.30, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,19,20,21,22,23,24-octachloro-3,3,6,6,13,13,16,16-octakis-phenyl-3,6,13,16-tetraphosphoniatricyclo[16.2.2.28,11]tetracosa-1(20),8(24),9,11(23),18,21-hexaene is sourced from PubChem (CID 6333574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).