5,11,17-triethyl-8,14,22-triphenyl-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

C42H36NP3S3 — CID 139429093

IUPAC5,11,17-triethyl-8,14,22-triphenyl-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
SMILESCCc1cc2c3c(c1)P(=S)(c1ccccc1)c1cc(CC)cc4c1N3c1c(cc(CC)cc1P4(=S)c1ccccc1)P2(=S)c1ccccc1
InChIInChI=1S/C42H36NP3S3/c1-4-28-22-34-40-35(23-28)45(48,32-18-12-8-13-19-32)37-25-30(6-3)27-39-42(37)43(40)41-36(44(34,47)31-16-10-7-11-17-31)24-29(5-2)26-38(41)46(39,49)33-20-14-9-15-21-33/h7-27H,4-6H2,1-3H3
InChIKeyDCYRWIDEKZHYEA-UHFFFAOYSA-N
MW743.88 g/mol
LogP7.05
Rot. Bonds6

About 5,11,17-triethyl-8,14,22-triphenyl-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

5,11,17-triethyl-8,14,22-triphenyl-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 139429093) has the molecular formula C42H36NP3S3 and a molecular weight of 743.88 g/mol. Its IUPAC name is 5,11,17-triethyl-8,14,22-triphenyl-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 Name5,11,17-triethyl-8,14,22-triphenyl-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 CID139429093
Molecular FormulaC42H36NP3S3
Molecular Weight743.88 g/mol
Exact Mass743.12
IUPAC Name5,11,17-triethyl-8,14,22-triphenyl-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
SMILESCCc1cc2c3c(c1)P(=S)(c1ccccc1)c1cc(CC)cc4c1N3c1c(cc(CC)cc1P4(=S)c1ccccc1)P2(=S)c1ccccc1
InChIInChI=1S/C42H36NP3S3/c1-4-28-22-34-40-35(23-28)45(48,32-18-12-8-13-19-32)37-25-30(6-3)27-39-42(37)43(40)41-36(44(34,47)31-16-10-7-11-17-31)24-29(5-2)26-38(41)46(39,49)33-20-14-9-15-21-33/h7-27H,4-6H2,1-3H3
InChIKeyDCYRWIDEKZHYEA-UHFFFAOYSA-N
XLogP7.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.88
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,11,17-triethyl-8,14,22-triphenyl-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 5,11,17-triethyl-8,14,22-triphenyl-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 5,11,17-triethyl-8,14,22-triphenyl-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 139429093) is 5,11,17-triethyl-8,14,22-triphenyl-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 5,11,17-triethyl-8,14,22-triphenyl-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 5,11,17-triethyl-8,14,22-triphenyl-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 CCc1cc2c3c(c1)P(=S)(c1ccccc1)c1cc(CC)cc4c1N3c1c(cc(CC)cc1P4(=S)c1ccccc1)P2(=S)c1ccccc1.
What is the InChIKey of 5,11,17-triethyl-8,14,22-triphenyl-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 DCYRWIDEKZHYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36NP3S3/c1-4-28-22-34-40-35(23-28)45(48,32-18-12-8-13-19-32)37-25-30(6-3)27-39-42(37)43(40)41-36(44(34,47)31-16-10-7-11-17-31)24-29(5-2)26-38(41)46(39,49)33-20-14-9-15-21-33/h7-27H,4-6H2,1-3H3.
What are the key properties of 5,11,17-triethyl-8,14,22-triphenyl-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?
5,11,17-triethyl-8,14,22-triphenyl-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 743.88 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17-triethyl-8,14,22-triphenyl-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 139429093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).