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),2,8,10,16-pentaen-13-yl]-1,1,1-trifluoromethanesulfonamide

C57H47F3NO5PS — CID 154724773

IUPACN-[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),2,8,10,16-pentaen-13-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=P1(NS(=O)(=O)C(F)(F)F)OC2=C(c3c4c(cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c3O1)CCCC4)C1CCCCC1C=C2c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C57H47F3NO5PS/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/h1-12,17-24,29-36,41,49H,13-16,25-28H2,(H,61,62)
InChIKeyFFWFNZMWPCWHCU-UHFFFAOYSA-N
MW946.04 g/mol
LogP15.47
Rot. Bonds8

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),2,8,10,16-pentaen-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),2,8,10,16-pentaen-13-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 154724773) has the molecular formula C57H47F3NO5PS and a molecular weight of 946.04 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),2,8,10,16-pentaen-13-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[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),2,8,10,16-pentaen-13-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID154724773
Molecular FormulaC57H47F3NO5PS
Molecular Weight946.04 g/mol
Exact Mass945.29
IUPAC NameN-[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),2,8,10,16-pentaen-13-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=P1(NS(=O)(=O)C(F)(F)F)OC2=C(c3c4c(cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c3O1)CCCC4)C1CCCCC1C=C2c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C57H47F3NO5PS/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/h1-12,17-24,29-36,41,49H,13-16,25-28H2,(H,61,62)
InChIKeyFFWFNZMWPCWHCU-UHFFFAOYSA-N
XLogP15.47
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.04
LogP ≤ 515.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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),2,8,10,16-pentaen-13-yl]-1,1,1-trifluoromethanesulfonamide with MolForge

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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),2,8,10,16-pentaen-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),2,8,10,16-pentaen-13-yl]-1,1,1-trifluoromethanesulfonamide (CID 154724773) 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),2,8,10,16-pentaen-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),2,8,10,16-pentaen-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),2,8,10,16-pentaen-13-yl]-1,1,1-trifluoromethanesulfonamide is O=P1(NS(=O)(=O)C(F)(F)F)OC2=C(c3c4c(cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c3O1)CCCC4)C1CCCCC1C=C2c1cc(-c2ccccc2)cc(-c2ccccc2)c1.
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),2,8,10,16-pentaen-13-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is FFWFNZMWPCWHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47F3NO5PS/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/h1-12,17-24,29-36,41,49H,13-16,25-28H2,(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),2,8,10,16-pentaen-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),2,8,10,16-pentaen-13-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 946.04 g/mol, XLogP of 15.47, 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),2,8,10,16-pentaen-13-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 154724773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).