8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C57H45N4P3S3 — CID 164836287

IUPAC8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESCc1ccc(P2(=S)c3cc(-c4cccc(C)n4)cc4c3N3c5c2cc(-c2cccc(C)n2)cc5P(=S)(c2ccc(C)cc2)c2cc(-c5cccc(C)n5)cc(c23)P4(=S)c2ccc(C)cc2)cc1
InChIInChI=1S/C57H45N4P3S3/c1-34-16-22-43(23-17-34)62(65)49-28-40(46-13-7-10-37(4)58-46)30-51-55(49)61-56-50(62)29-41(47-14-8-11-38(5)59-47)31-52(56)64(67,45-26-20-36(3)21-27-45)54-33-42(48-15-9-12-39(6)60-48)32-53(57(54)61)63(51,66)44-24-18-35(2)19-25-44/h7-33H,1-6H3
InChIKeyNMYUPEWZESQYDG-UHFFFAOYSA-N
MW975.14 g/mol
LogP10.40
Rot. Bonds6

About 8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 164836287) has the molecular formula C57H45N4P3S3 and a molecular weight of 975.14 g/mol. Its IUPAC name is 8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
PubChem CID164836287
Molecular FormulaC57H45N4P3S3
Molecular Weight975.14 g/mol
Exact Mass974.20
IUPAC Name8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESCc1ccc(P2(=S)c3cc(-c4cccc(C)n4)cc4c3N3c5c2cc(-c2cccc(C)n2)cc5P(=S)(c2ccc(C)cc2)c2cc(-c5cccc(C)n5)cc(c23)P4(=S)c2ccc(C)cc2)cc1
InChIInChI=1S/C57H45N4P3S3/c1-34-16-22-43(23-17-34)62(65)49-28-40(46-13-7-10-37(4)58-46)30-51-55(49)61-56-50(62)29-41(47-14-8-11-38(5)59-47)31-52(56)64(67,45-26-20-36(3)21-27-45)54-33-42(48-15-9-12-39(6)60-48)32-53(57(54)61)63(51,66)44-24-18-35(2)19-25-44/h7-33H,1-6H3
InChIKeyNMYUPEWZESQYDG-UHFFFAOYSA-N
XLogP10.40
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.14
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 164836287) is 8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is Cc1ccc(P2(=S)c3cc(-c4cccc(C)n4)cc4c3N3c5c2cc(-c2cccc(C)n2)cc5P(=S)(c2ccc(C)cc2)c2cc(-c5cccc(C)n5)cc(c23)P4(=S)c2ccc(C)cc2)cc1.
What is the InChIKey of 8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is NMYUPEWZESQYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45N4P3S3/c1-34-16-22-43(23-17-34)62(65)49-28-40(46-13-7-10-37(4)58-46)30-51-55(49)61-56-50(62)29-41(47-14-8-11-38(5)59-47)31-52(56)64(67,45-26-20-36(3)21-27-45)54-33-42(48-15-9-12-39(6)60-48)32-53(57(54)61)63(51,66)44-24-18-35(2)19-25-44/h7-33H,1-6H3.
What are the key properties of 8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 975.14 g/mol, XLogP of 10.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14,22-tris(4-methylphenyl)-5,11,17-tris(6-methyl-2-pyridinyl)-8,14,22-tris(sulfanylidene)-1-aza-8λ5,14λ5,22λ5-triphosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 164836287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).