[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane

C57H35N2PS — CID 134459822

About [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane

[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane (PubChem CID 134459822) has the molecular formula C57H35N2PS and a molecular weight of 810.96 g/mol. Its IUPAC name is [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane
• PubChem CID: 134459822
• Molecular Formula: C57H35N2PS
• Molecular Weight: 810.96 g/mol
• Exact Mass: 810.23
• IUPAC Name: [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane
• SMILES: S=P(c1ccc2cc(-c3ccc4cc5c6ccc7ccccc7c6c6nc7ccccc7n6c5cc4c3)ccc2c1)(c1cccc2ccccc12)c1cccc2ccccc12
• InChI: InChI=1S/C57H35N2PS/c61-60(54-21-9-14-36-11-1-4-16-46(36)54,55-22-10-15-37-12-2-5-17-47(37)55)45-29-27-41-31-39(23-25-42(41)33-45)40-24-26-43-34-50-49-30-28-38-13-3-6-18-48(38)56(49)57-58-51-19-7-8-20-52(51)59(57)53(50)35-44(43)32-40/h1-35H
• InChIKey: JIPSHRUVUBHSML-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 17.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.96
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane?

The IUPAC name of [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane (CID 134459822) is [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane?

The canonical SMILES for [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane is S=P(c1ccc2cc(-c3ccc4cc5c6ccc7ccccc7c6c6nc7ccccc7n6c5cc4c3)ccc2c1)(c1cccc2ccccc12)c1cccc2ccccc12.

What is the InChIKey of [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane?

The InChIKey is JIPSHRUVUBHSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N2PS/c61-60(54-21-9-14-36-11-1-4-16-46(36)54,55-22-10-15-37-12-2-5-17-47(37)55)45-29-27-41-31-39(23-25-42(41)33-45)40-24-26-43-34-50-49-30-28-38-13-3-6-18-48(38)56(49)57-58-51-19-7-8-20-52(51)59(57)53(50)35-44(43)32-40/h1-35H.

What are the key properties of [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane?

[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane has a molecular weight of 810.96 g/mol, XLogP of 13.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-26-yl)naphthalen-2-yl]-dinaphthalen-1-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 134459822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).