N-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine

C41H21F12N2O3P — CID 122212040

IUPACN-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine
SMILES[O-][P+]1(Nc2ccccn2)Oc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc3c2-c2c(c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc23)O1
InChIInChI=1S/C41H21F12N2O3P/c42-38(43,44)25-13-23(14-26(19-25)39(45,46)47)31-17-21-7-1-3-9-29(21)34-35-30-10-4-2-8-22(30)18-32(24-15-27(40(48,49)50)20-28(16-24)41(51,52)53)37(35)58-59(56,57-36(31)34)55-33-11-5-6-12-54-33/h1-20H,(H,54,55,56)
InChIKeyQVHJLWAZBWEEPJ-UHFFFAOYSA-N
MW848.58 g/mol
LogP13.39
Rot. Bonds4

About N-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine

N-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine (PubChem CID 122212040) has the molecular formula C41H21F12N2O3P and a molecular weight of 848.58 g/mol. Its IUPAC name is N-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine.

Molecular Properties

Compound NameN-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine
PubChem CID122212040
Molecular FormulaC41H21F12N2O3P
Molecular Weight848.58 g/mol
Exact Mass848.11
IUPAC NameN-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine
SMILES[O-][P+]1(Nc2ccccn2)Oc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc3c2-c2c(c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc23)O1
InChIInChI=1S/C41H21F12N2O3P/c42-38(43,44)25-13-23(14-26(19-25)39(45,46)47)31-17-21-7-1-3-9-29(21)34-35-30-10-4-2-8-22(30)18-32(24-15-27(40(48,49)50)20-28(16-24)41(51,52)53)37(35)58-59(56,57-36(31)34)55-33-11-5-6-12-54-33/h1-20H,(H,54,55,56)
InChIKeyQVHJLWAZBWEEPJ-UHFFFAOYSA-N
XLogP13.39
TPSA66.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.58
LogP ≤ 513.39
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-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine with MolForge

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Related Compounds

bis(3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);tin(4+)
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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
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CID 172555386
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CID 89296439
1-[2-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-2-amine
CID 132519351
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CID 175746601
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CID 132839418
4-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-1-amine
CID 162717087
N-[(1S,2S)-2-(benzylideneamino)-1,2-diphenylethyl]-1-phenylmethanimine;3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol;zinc
CID 11982281
1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide
CID 11297071
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
(3'R,4'R)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium]
CID 70680499

Frequently Asked Questions

What is the IUPAC name of N-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine?
The IUPAC name of N-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine (CID 122212040) is N-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine.
What is the SMILES notation for N-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine?
The canonical SMILES for N-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine is [O-][P+]1(Nc2ccccn2)Oc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc3c2-c2c(c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc23)O1.
What is the InChIKey of N-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine?
The InChIKey is QVHJLWAZBWEEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H21F12N2O3P/c42-38(43,44)25-13-23(14-26(19-25)39(45,46)47)31-17-21-7-1-3-9-29(21)34-35-30-10-4-2-8-22(30)18-32(24-15-27(40(48,49)50)20-28(16-24)41(51,52)53)37(35)58-59(56,57-36(31)34)55-33-11-5-6-12-54-33/h1-20H,(H,54,55,56).
What are the key properties of N-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine?
N-[10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine has a molecular weight of 848.58 g/mol, XLogP of 13.39, 4 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-bis(trifluoromethyl)phenyl]-13-oxido-12,14-dioxa-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]pyridin-2-amine is sourced from PubChem (CID 122212040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).