N-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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

C47H35F3N3O3PS — CID 122217744

IUPACN-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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=S(=O)(N[P+]1([O-])N(C(c2ccccc2)c2ccccc2)c2ccc3ccccc3c2-c2c(ccc3ccccc23)N1C(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C47H35F3N3O3PS/c48-47(49,50)58(55,56)51-57(54)52(45(35-19-5-1-6-20-35)36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)53(57)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38/h1-32,45-46H,(H,51,54)
InChIKeyYDBAPVJWGBEUKA-UHFFFAOYSA-N
MW809.85 g/mol
LogP11.34
Rot. Bonds8

About N-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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 122217744) has the molecular formula C47H35F3N3O3PS and a molecular weight of 809.85 g/mol. Its IUPAC name is N-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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 CID122217744
Molecular FormulaC47H35F3N3O3PS
Molecular Weight809.85 g/mol
Exact Mass809.21
IUPAC NameN-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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=S(=O)(N[P+]1([O-])N(C(c2ccccc2)c2ccccc2)c2ccc3ccccc3c2-c2c(ccc3ccccc23)N1C(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C47H35F3N3O3PS/c48-47(49,50)58(55,56)51-57(54)52(45(35-19-5-1-6-20-35)36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)53(57)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38/h1-32,45-46H,(H,51,54)
InChIKeyYDBAPVJWGBEUKA-UHFFFAOYSA-N
XLogP11.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.85
LogP ≤ 511.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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

13-methyl-12,14-bis(trifluoromethylsulfonyl)-12,14-diaza-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
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CID 102228836
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[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
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CID 71657966
(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
CID 87601886
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Frequently Asked Questions

What is the IUPAC name of N-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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 122217744) is N-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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=S(=O)(N[P+]1([O-])N(C(c2ccccc2)c2ccccc2)c2ccc3ccccc3c2-c2c(ccc3ccccc23)N1C(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of N-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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 YDBAPVJWGBEUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35F3N3O3PS/c48-47(49,50)58(55,56)51-57(54)52(45(35-19-5-1-6-20-35)36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)53(57)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38/h1-32,45-46H,(H,51,54).
What are the key properties of N-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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 809.85 g/mol, XLogP of 11.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12,14-dibenzhydryl-13-oxido-12,14-diaza-13-phosphoniapentacyclo[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 122217744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).