diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane

C68H45N3P2S2 — CID 134459669

About diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane

diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane (PubChem CID 134459669) has the molecular formula C68H45N3P2S2 and a molecular weight of 1030.21 g/mol. Its IUPAC name is diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane
• PubChem CID: 134459669
• Molecular Formula: C68H45N3P2S2
• Molecular Weight: 1030.21 g/mol
• Exact Mass: 1029.25
• IUPAC Name: diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane
• SMILES: S=P(c1ccccc1)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc3c(ccc4c5ccccc5c5nc6ccc(-c7ccc(P(=S)(c8ccccc8)c8ccccc8)c8ccccc78)cc6n5c34)c2)nc1
• InChI: InChI=1S/C68H45N3P2S2/c74-72(51-19-7-2-8-20-51,54-34-29-47(30-35-54)46-17-5-1-6-18-46)55-36-41-63(69-45-55)50-32-37-57-48(43-50)31-38-61-59-26-14-16-28-62(59)68-70-64-40-33-49(44-65(64)71(68)67(57)61)56-39-42-66(60-27-15-13-25-58(56)60)73(75,52-21-9-3-10-22-52)53-23-11-4-12-24-53/h1-45H
• InChIKey: AHNYHXFQYASGER-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 30.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.21
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane?

The IUPAC name of diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane (CID 134459669) is diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane.

What is the SMILES notation for diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane?

The canonical SMILES for diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc3c(ccc4c5ccccc5c5nc6ccc(-c7ccc(P(=S)(c8ccccc8)c8ccccc8)c8ccccc78)cc6n5c34)c2)nc1.

What is the InChIKey of diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane?

The InChIKey is AHNYHXFQYASGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H45N3P2S2/c74-72(51-19-7-2-8-20-51,54-34-29-47(30-35-54)46-17-5-1-6-18-46)55-36-41-63(69-45-55)50-32-37-57-48(43-50)31-38-61-59-26-14-16-28-62(59)68-70-64-40-33-49(44-65(64)71(68)67(57)61)56-39-42-66(60-27-15-13-25-58(56)60)73(75,52-21-9-3-10-22-52)53-23-11-4-12-24-53/h1-45H.

What are the key properties of diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane?

diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane has a molecular weight of 1030.21 g/mol, XLogP of 15.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[4-[22-[5-[phenyl-(4-phenylphenyl)phosphinothioyl]-2-pyridinyl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20(25),21,23-dodecaen-5-yl]naphthalen-1-yl]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 134459669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).