[(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol

C47H47NO5P2 — CID 54379750

IUPAC[(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol
SMILESCc1ccc(CNC(O)c2cc3ccccc3c(-c3c(OPOc4ccccc4C(C)C)ccc4ccccc34)c2OPOc2ccccc2C(C)C)cc1
InChIInChI=1S/C47H47NO5P2/c1-30(2)36-16-10-12-20-41(36)50-54-52-43-27-26-34-14-6-8-18-38(34)44(43)45-39-19-9-7-15-35(39)28-40(47(49)48-29-33-24-22-32(5)23-25-33)46(45)53-55-51-42-21-13-11-17-37(42)31(3)4/h6-28,30-31,47-49,54-55H,29H2,1-5H3
InChIKeyUZBVBQHYTTUGFX-UHFFFAOYSA-N
MW767.84 g/mol
LogP12.93
Rot. Bonds15

About [(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol

[(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol (PubChem CID 54379750) has the molecular formula C47H47NO5P2 and a molecular weight of 767.84 g/mol. Its IUPAC name is [(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol.

Molecular Properties

Compound Name[(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol
PubChem CID54379750
Molecular FormulaC47H47NO5P2
Molecular Weight767.84 g/mol
Exact Mass767.29
IUPAC Name[(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol
SMILESCc1ccc(CNC(O)c2cc3ccccc3c(-c3c(OPOc4ccccc4C(C)C)ccc4ccccc34)c2OPOc2ccccc2C(C)C)cc1
InChIInChI=1S/C47H47NO5P2/c1-30(2)36-16-10-12-20-41(36)50-54-52-43-27-26-34-14-6-8-18-38(34)44(43)45-39-19-9-7-15-35(39)28-40(47(49)48-29-33-24-22-32(5)23-25-33)46(45)53-55-51-42-21-13-11-17-37(42)31(3)4/h6-28,30-31,47-49,54-55H,29H2,1-5H3
InChIKeyUZBVBQHYTTUGFX-UHFFFAOYSA-N
XLogP12.93
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.84
LogP ≤ 512.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-[2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl] (2-ethyl-5-methylcyclohexa-1,3-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite
CID 89246234
[2-(1,3-dioxan-2-yl)phenoxy]-[1-[2-[2-(1,3-dioxan-2-yl)phenoxy]phosphanyloxy-3-methylnaphthalen-1-yl]naphthalen-2-yl]oxyphosphane
CID 135084859
1-(2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43178128
(2S)-1-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylamino]propan-2-ol
CID 29186721
methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate
CID 129401896
1-(2-methoxyphenyl)-2-(4-methylphenyl)ethanol
CID 15638774
[1-(2-dimethylphosphanyloxynaphthalen-1-yl)naphthalen-2-yl]oxy-dimethylphosphane
CID 20820418
N-[(4-methylphenyl)methyl]-2-naphthalen-2-yloxybutanamide
CID 43876560
(2R)-N-[(4-methylphenyl)methyl]-2-naphthalen-2-yloxybutanamide
CID 28575311
(1R)-N-[(4-ethoxy-3-methylphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 25197103
N-benzyl-1-(2-methoxy-5-methylphenyl)ethanamine
CID 43177527
(2-propan-2-ylphenyl) 3-(4-methylphenyl)propanoate
CID 19220587

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol?
The IUPAC name of [(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol (CID 54379750) is [(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol.
What is the SMILES notation for [(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol?
The canonical SMILES for [(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol is Cc1ccc(CNC(O)c2cc3ccccc3c(-c3c(OPOc4ccccc4C(C)C)ccc4ccccc34)c2OPOc2ccccc2C(C)C)cc1.
What is the InChIKey of [(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol?
The InChIKey is UZBVBQHYTTUGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47NO5P2/c1-30(2)36-16-10-12-20-41(36)50-54-52-43-27-26-34-14-6-8-18-38(34)44(43)45-39-19-9-7-15-35(39)28-40(47(49)48-29-33-24-22-32(5)23-25-33)46(45)53-55-51-42-21-13-11-17-37(42)31(3)4/h6-28,30-31,47-49,54-55H,29H2,1-5H3.
What are the key properties of [(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol?
[(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol has a molecular weight of 767.84 g/mol, XLogP of 12.93, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)methylamino]-[3-(2-propan-2-ylphenoxy)phosphanyloxy-4-[2-(2-propan-2-ylphenoxy)phosphanyloxynaphthalen-1-yl]naphthalen-2-yl]methanol is sourced from PubChem (CID 54379750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).