[6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-yl)-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-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane

C62H41N3P2SSe — CID 140863544

About [6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-yl)-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-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane

[6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-yl)-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-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 140863544) has the molecular formula C62H41N3P2SSe and a molecular weight of 1001.01 g/mol. Its IUPAC name is [6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-yl)-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-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: [6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-yl)-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-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane
• PubChem CID: 140863544
• Molecular Formula: C62H41N3P2SSe
• Molecular Weight: 1001.01 g/mol
• Exact Mass: 1001.17
• IUPAC Name: [6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-yl)-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-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane
• SMILES: S=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(ccc4c5ccccc5c5nc6ccc(-c7ccc(P(=[Se])(c8ccccc8)c8ccccc8)c8ccccc78)cc6n5c34)c2)nc1
• InChI: InChI=1S/C62H41N3P2SSe/c68-66(45-17-5-1-6-18-45,46-19-7-2-8-20-46)49-32-37-57(63-41-49)44-30-33-51-42(39-44)29-34-55-53-26-14-16-28-56(53)62-64-58-36-31-43(40-59(58)65(62)61(51)55)50-35-38-60(54-27-15-13-25-52(50)54)67(69,47-21-9-3-10-22-47)48-23-11-4-12-24-48/h1-41H
• InChIKey: SEQCUBDVHQAFAQ-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.01
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-yl)-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-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane?

The IUPAC name of [6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-yl)-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-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane (CID 140863544) is [6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-yl)-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-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for [6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-yl)-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-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane?

The canonical SMILES for [6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-yl)-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-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(ccc4c5ccccc5c5nc6ccc(-c7ccc(P(=[Se])(c8ccccc8)c8ccccc8)c8ccccc78)cc6n5c34)c2)nc1.

What is the InChIKey of [6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-yl)-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-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane?

The InChIKey is SEQCUBDVHQAFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N3P2SSe/c68-66(45-17-5-1-6-18-45,46-19-7-2-8-20-46)49-32-37-57(63-41-49)44-30-33-51-42(39-44)29-34-55-53-26-14-16-28-56(53)62-64-58-36-31-43(40-59(58)65(62)61(51)55)50-35-38-60(54-27-15-13-25-52(50)54)67(69,47-21-9-3-10-22-47)48-23-11-4-12-24-48/h1-41H.

What are the key properties of [6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-yl)-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-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane?

[6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-yl)-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-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 1001.01 g/mol, XLogP of 12.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-(4-diphenylphosphinoselenoylnaphthalen-1-yl)-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-22-yl]-3-pyridinyl]-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 140863544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).