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

C45H42NP3S3 — CID 153424520

IUPAC8,14,22-triphenyl-5,11,17-tripropyl-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
SMILESCCCc1cc2c3c(c1)P(=S)(c1ccccc1)c1cc(CCC)cc4c1N3c1c(cc(CCC)cc1P4(=S)c1ccccc1)P2(=S)c1ccccc1
InChIInChI=1S/C45H42NP3S3/c1-4-16-31-25-37-43-38(26-31)48(51,35-21-12-8-13-22-35)40-28-33(18-6-3)30-42-45(40)46(43)44-39(47(37,50)34-19-10-7-11-20-34)27-32(17-5-2)29-41(44)49(42,52)36-23-14-9-15-24-36/h7-15,19-30H,4-6,16-18H2,1-3H3
InChIKeyJXJCEGDZCVAWIC-UHFFFAOYSA-N
MW785.96 g/mol
LogP8.22
Rot. Bonds9

About 8,14,22-triphenyl-5,11,17-tripropyl-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-triphenyl-5,11,17-tripropyl-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 153424520) has the molecular formula C45H42NP3S3 and a molecular weight of 785.96 g/mol. Its IUPAC name is 8,14,22-triphenyl-5,11,17-tripropyl-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-triphenyl-5,11,17-tripropyl-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 CID153424520
Molecular FormulaC45H42NP3S3
Molecular Weight785.96 g/mol
Exact Mass785.17
IUPAC Name8,14,22-triphenyl-5,11,17-tripropyl-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
SMILESCCCc1cc2c3c(c1)P(=S)(c1ccccc1)c1cc(CCC)cc4c1N3c1c(cc(CCC)cc1P4(=S)c1ccccc1)P2(=S)c1ccccc1
InChIInChI=1S/C45H42NP3S3/c1-4-16-31-25-37-43-38(26-31)48(51,35-21-12-8-13-22-35)40-28-33(18-6-3)30-42-45(40)46(43)44-39(47(37,50)34-19-10-7-11-20-34)27-32(17-5-2)29-41(44)49(42,52)36-23-14-9-15-24-36/h7-15,19-30H,4-6,16-18H2,1-3H3
InChIKeyJXJCEGDZCVAWIC-UHFFFAOYSA-N
XLogP8.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.96
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,14,22-triphenyl-5,11,17-tripropyl-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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Related Compounds

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
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Frequently Asked Questions

What is the IUPAC name of 8,14,22-triphenyl-5,11,17-tripropyl-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-triphenyl-5,11,17-tripropyl-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 153424520) is 8,14,22-triphenyl-5,11,17-tripropyl-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-triphenyl-5,11,17-tripropyl-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-triphenyl-5,11,17-tripropyl-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 CCCc1cc2c3c(c1)P(=S)(c1ccccc1)c1cc(CCC)cc4c1N3c1c(cc(CCC)cc1P4(=S)c1ccccc1)P2(=S)c1ccccc1.
What is the InChIKey of 8,14,22-triphenyl-5,11,17-tripropyl-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 JXJCEGDZCVAWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42NP3S3/c1-4-16-31-25-37-43-38(26-31)48(51,35-21-12-8-13-22-35)40-28-33(18-6-3)30-42-45(40)46(43)44-39(47(37,50)34-19-10-7-11-20-34)27-32(17-5-2)29-41(44)49(42,52)36-23-14-9-15-24-36/h7-15,19-30H,4-6,16-18H2,1-3H3.
What are the key properties of 8,14,22-triphenyl-5,11,17-tripropyl-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-triphenyl-5,11,17-tripropyl-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 785.96 g/mol, XLogP of 8.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14,22-triphenyl-5,11,17-tripropyl-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 153424520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).