N-(10,16-dibenzhydryl-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

C47H33F3NO5PS — CID 102228836

IUPACN-(10,16-dibenzhydryl-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
SMILESO=P1(NS(=O)(=O)C(F)(F)F)Oc2c(C(c3ccccc3)c3ccccc3)cc3ccccc3c2-c2c(c(C(c3ccccc3)c3ccccc3)cc3ccccc23)O1
InChIInChI=1S/C47H33F3NO5PS/c48-47(49,50)58(53,54)51-57(52)55-45-39(41(31-17-5-1-6-18-31)32-19-7-2-8-20-32)29-35-25-13-15-27-37(35)43(45)44-38-28-16-14-26-36(38)30-40(46(44)56-57)42(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-30,41-42H,(H,51,52)
InChIKeyYHBOAFOUSAEIFP-UHFFFAOYSA-N
MW811.82 g/mol
LogP12.34
Rot. Bonds8

About N-(10,16-dibenzhydryl-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-dibenzhydryl-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 102228836) has the molecular formula C47H33F3NO5PS and a molecular weight of 811.82 g/mol. Its IUPAC name is N-(10,16-dibenzhydryl-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 NameN-(10,16-dibenzhydryl-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 CID102228836
Molecular FormulaC47H33F3NO5PS
Molecular Weight811.82 g/mol
Exact Mass811.18
IUPAC NameN-(10,16-dibenzhydryl-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
SMILESO=P1(NS(=O)(=O)C(F)(F)F)Oc2c(C(c3ccccc3)c3ccccc3)cc3ccccc3c2-c2c(c(C(c3ccccc3)c3ccccc3)cc3ccccc23)O1
InChIInChI=1S/C47H33F3NO5PS/c48-47(49,50)58(53,54)51-57(52)55-45-39(41(31-17-5-1-6-18-31)32-19-7-2-8-20-32)29-35-25-13-15-27-37(35)43(45)44-38-28-16-14-26-36(38)30-40(46(44)56-57)42(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-30,41-42H,(H,51,52)
InChIKeyYHBOAFOUSAEIFP-UHFFFAOYSA-N
XLogP12.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.82
LogP ≤ 512.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(10,16-dibenzhydryl-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 with MolForge

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Related Compounds

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
N-[10,16-bis[4-(1-adamantyl)-2,6-di(propan-2-yl)phenyl]-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 24853984
N-[3,8-dimethyl-12-oxo-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-yl]-1,1,1-trifluoromethanesulfonamide
CID 167993505
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
13-oxo-N-[13-oxo-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-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]-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-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-amine
CID 170534791
10,16-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-13-hydroxy-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-decaene 13-oxide
CID 46176937
10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-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-decaene 13-oxide
CID 50901900
[13-hydroxy-16-[hydroxy(diphenyl)methyl]-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-10-yl]-diphenylmethanol
CID 135019951
13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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-decaene 13-oxide
CID 102435257
13-hydroxy-10,16-bis(4-methylphenyl)-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-decaene 13-oxide
CID 23110717
N-[1,3-bis[(1S)-1-naphthalen-2-ylethyl]-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 156682580
13-hydroxy-10,16-bis(4-phenylnaphthalen-2-yl)-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-decaene 13-oxide
CID 135081905

Frequently Asked Questions

What is the IUPAC name of N-(10,16-dibenzhydryl-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-dibenzhydryl-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 102228836) is N-(10,16-dibenzhydryl-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-dibenzhydryl-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-dibenzhydryl-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(C(c3ccccc3)c3ccccc3)cc3ccccc3c2-c2c(c(C(c3ccccc3)c3ccccc3)cc3ccccc23)O1.
What is the InChIKey of N-(10,16-dibenzhydryl-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 YHBOAFOUSAEIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33F3NO5PS/c48-47(49,50)58(53,54)51-57(52)55-45-39(41(31-17-5-1-6-18-31)32-19-7-2-8-20-32)29-35-25-13-15-27-37(35)43(45)44-38-28-16-14-26-36(38)30-40(46(44)56-57)42(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-30,41-42H,(H,51,52).
What are the key properties of N-(10,16-dibenzhydryl-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-dibenzhydryl-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 811.82 g/mol, XLogP of 12.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10,16-dibenzhydryl-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 102228836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).