dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-sulfanylidene-λ5-phosphane

C43H28N6P2S2 — CID 134341833

About dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-sulfanylidene-λ5-phosphane

dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-sulfanylidene-λ5-phosphane (PubChem CID 134341833) has the molecular formula C43H28N6P2S2 and a molecular weight of 754.82 g/mol. Its IUPAC name is dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-sulfanylidene-λ5-phosphane
• PubChem CID: 134341833
• Molecular Formula: C43H28N6P2S2
• Molecular Weight: 754.82 g/mol
• Exact Mass: 754.13
• IUPAC Name: dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-sulfanylidene-λ5-phosphane
• SMILES: S=P(c1ccncc1)(c1cccnc1)c1ccc2c(c1)nc1c3c4ccccc4ccc3c3ccc(P(=S)(c4ccncc4)c4ccncc4)cc3n21
• InChI: InChI=1S/C43H28N6P2S2/c52-50(30-13-20-44-21-14-30,31-15-22-45-23-16-31)34-8-11-37-38-10-7-29-4-1-2-6-36(29)42(38)43-48-39-26-33(9-12-40(39)49(43)41(37)27-34)51(53,32-17-24-46-25-18-32)35-5-3-19-47-28-35/h1-28H
• InChIKey: NWXDVRJWDSCPTB-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 68.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.82
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-sulfanylidene-λ5-phosphane?

The IUPAC name of dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-sulfanylidene-λ5-phosphane (CID 134341833) is dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-sulfanylidene-λ5-phosphane.

What is the SMILES notation for dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-sulfanylidene-λ5-phosphane?

The canonical SMILES for dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-sulfanylidene-λ5-phosphane is S=P(c1ccncc1)(c1cccnc1)c1ccc2c(c1)nc1c3c4ccccc4ccc3c3ccc(P(=S)(c4ccncc4)c4ccncc4)cc3n21.

What is the InChIKey of dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-sulfanylidene-λ5-phosphane?

The InChIKey is NWXDVRJWDSCPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N6P2S2/c52-50(30-13-20-44-21-14-30,31-15-22-45-23-16-31)34-8-11-37-38-10-7-29-4-1-2-6-36(29)42(38)43-48-39-26-33(9-12-40(39)49(43)41(37)27-34)51(53,32-17-24-46-25-18-32)35-5-3-19-47-28-35/h1-28H.

What are the key properties of dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-sulfanylidene-λ5-phosphane?

dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-sulfanylidene-λ5-phosphane has a molecular weight of 754.82 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dipyridin-4-yl-[6-[pyridin-3-yl(pyridin-4-yl)phosphinothioyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaen-13-yl]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 134341833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).