N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide

C57H37F3NO5PS — CID 162394444

About N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide

N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 162394444) has the molecular formula C57H37F3NO5PS and a molecular weight of 935.96 g/mol. Its IUPAC name is N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 162394444
• Molecular Formula: C57H37F3NO5PS
• Molecular Weight: 935.96 g/mol
• Exact Mass: 935.21
• IUPAC Name: N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide
• SMILES: O=P1(NS(=O)(=O)C(F)(F)F)Oc2c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3ccccc3c2-c2c(c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3ccccc23)O1
• InChI: InChI=1S/C57H37F3NO5PS/c58-57(59,60)68(63,64)61-67(62)65-55-51(47-31-43(37-17-5-1-6-18-37)29-44(32-47)38-19-7-2-8-20-38)35-41-25-13-15-27-49(41)53(55)54-50-28-16-14-26-42(50)36-52(56(54)66-67)48-33-45(39-21-9-3-10-22-39)30-46(34-48)40-23-11-4-12-24-40/h1-36H,(H,61,62)
• InChIKey: XOUVUGPHAXJSBN-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.96
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide (CID 162394444) is N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide is O=P1(NS(=O)(=O)C(F)(F)F)Oc2c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3ccccc3c2-c2c(c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3ccccc23)O1.

What is the InChIKey of N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is XOUVUGPHAXJSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37F3NO5PS/c58-57(59,60)68(63,64)61-67(62)65-55-51(47-31-43(37-17-5-1-6-18-37)29-44(32-47)38-19-7-2-8-20-38)35-41-25-13-15-27-49(41)53(55)54-50-28-16-14-26-42(50)36-52(56(54)66-67)48-33-45(39-21-9-3-10-22-39)30-46(34-48)40-23-11-4-12-24-40/h1-36H,(H,61,62).

What are the key properties of N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide?

N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 935.96 g/mol, XLogP of 15.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 162394444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).