1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide

C45H37F3NO5PS — CID 102260622

IUPAC1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide
SMILESO=P1(NS(=O)(=O)C(F)(F)F)Oc2c(-c3ccc(-c4ccccc4)cc3)cc3c(c2-c2c4c(cc(-c5ccc(-c6ccccc6)cc5)c2O1)CCCC4)CCCC3
InChIInChI=1S/C45H37F3NO5PS/c46-45(47,48)56(51,52)49-55(50)53-43-39(33-23-19-31(20-24-33)29-11-3-1-4-12-29)27-35-15-7-9-17-37(35)41(43)42-38-18-10-8-16-36(38)28-40(44(42)54-55)34-25-21-32(22-26-34)30-13-5-2-6-14-30/h1-6,11-14,19-28H,7-10,15-18H2,(H,49,50)
InChIKeyUHSISBXOKGEEHQ-UHFFFAOYSA-N
MW791.83 g/mol
LogP12.10
Rot. Bonds6

About 1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide

1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide (PubChem CID 102260622) has the molecular formula C45H37F3NO5PS and a molecular weight of 791.83 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide
PubChem CID102260622
Molecular FormulaC45H37F3NO5PS
Molecular Weight791.83 g/mol
Exact Mass791.21
IUPAC Name1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide
SMILESO=P1(NS(=O)(=O)C(F)(F)F)Oc2c(-c3ccc(-c4ccccc4)cc3)cc3c(c2-c2c4c(cc(-c5ccc(-c6ccccc6)cc5)c2O1)CCCC4)CCCC3
InChIInChI=1S/C45H37F3NO5PS/c46-45(47,48)56(51,52)49-55(50)53-43-39(33-23-19-31(20-24-33)29-11-3-1-4-12-29)27-35-15-7-9-17-37(35)41(43)42-38-18-10-8-16-36(38)28-40(44(42)54-55)34-25-21-32(22-26-34)30-13-5-2-6-14-30/h1-6,11-14,19-28H,7-10,15-18H2,(H,49,50)
InChIKeyUHSISBXOKGEEHQ-UHFFFAOYSA-N
XLogP12.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.83
LogP ≤ 512.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide (CID 102260622) is 1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide is O=P1(NS(=O)(=O)C(F)(F)F)Oc2c(-c3ccc(-c4ccccc4)cc3)cc3c(c2-c2c4c(cc(-c5ccc(-c6ccccc6)cc5)c2O1)CCCC4)CCCC3.
What is the InChIKey of 1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide?
The InChIKey is UHSISBXOKGEEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37F3NO5PS/c46-45(47,48)56(51,52)49-55(50)53-43-39(33-23-19-31(20-24-33)29-11-3-1-4-12-29)27-35-15-7-9-17-37(35)41(43)42-38-18-10-8-16-36(38)28-40(44(42)54-55)34-25-21-32(22-26-34)30-13-5-2-6-14-30/h1-6,11-14,19-28H,7-10,15-18H2,(H,49,50).
What are the key properties of 1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide?
1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide has a molecular weight of 791.83 g/mol, XLogP of 12.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[13-oxo-10,16-bis(4-phenylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl]methanesulfonamide is sourced from PubChem (CID 102260622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).