benzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine

C46H58BNO5P2 — CID 158474744

IUPACbenzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine
SMILESCOc1ccc(C(N)c2ccccc2)cc1.C[C@H]1CC[C@H](C)P1c1ccccc1P1[C@@H](C)CC[C@@H]1C.O=Cc1ccccc1.OCc1ccc(B(O)O)cc1
InChIInChI=1S/C18H28P2.C14H15NO.C7H9BO3.C7H6O/c1-13-9-10-14(2)19(13)17-7-5-6-8-18(17)20-15(3)11-12-16(20)4;1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11;9-5-6-1-3-7(4-2-6)8(10)11;8-6-7-4-2-1-3-5-7/h5-8,13-16H,9-12H2,1-4H3;2-10,14H,15H2,1H3;1-4,9-11H,5H2;1-6H/t13-,14-,15-,16-;;;/m0.../s1
InChIKeyHGUICMOXUAPLDN-KXSXXMSISA-N
MW777.73 g/mol
LogP8.14
Rot. Bonds8

About benzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine

benzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine (PubChem CID 158474744) has the molecular formula C46H58BNO5P2 and a molecular weight of 777.73 g/mol. Its IUPAC name is benzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine.

Molecular Properties

Compound Namebenzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine
PubChem CID158474744
Molecular FormulaC46H58BNO5P2
Molecular Weight777.73 g/mol
Exact Mass777.39
IUPAC Namebenzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine
SMILESCOc1ccc(C(N)c2ccccc2)cc1.C[C@H]1CC[C@H](C)P1c1ccccc1P1[C@@H](C)CC[C@@H]1C.O=Cc1ccccc1.OCc1ccc(B(O)O)cc1
InChIInChI=1S/C18H28P2.C14H15NO.C7H9BO3.C7H6O/c1-13-9-10-14(2)19(13)17-7-5-6-8-18(17)20-15(3)11-12-16(20)4;1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11;9-5-6-1-3-7(4-2-6)8(10)11;8-6-7-4-2-1-3-5-7/h5-8,13-16H,9-12H2,1-4H3;2-10,14H,15H2,1H3;1-4,9-11H,5H2;1-6H/t13-,14-,15-,16-;;;/m0.../s1
InChIKeyHGUICMOXUAPLDN-KXSXXMSISA-N
XLogP8.14
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.73
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid
CID 158856473
benzaldehyde;4-methoxyaniline
CID 159915454
(4-methoxyphenyl)methanol
CID 7738
benzaldehyde;1-methoxy-4-methylbenzene
CID 142165597
anisole;benzaldehyde;ethane;methoxymethane
CID 159133619
cumene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;(4-propan-2-ylphenyl)methanol
CID 157414153
cycloheptane;(4-methoxyphenyl)methanol
CID 142801335
fluorobenzene;4-methoxybenzaldehyde
CID 175119443
(E)-4-(4-methoxyphenyl)-3-methyl-1-phenylbut-2-en-1-amine
CID 10539781
4-[2-(4-methoxyphenyl)ethyl]benzaldehyde
CID 20510517
4-[N-(4-formylphenyl)-4-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methyl]anilino]benzaldehyde
CID 58214212
(4-cyclobutylphenyl)-(4-methoxyphenyl)methanamine
CID 116505877

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine?
The IUPAC name of benzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine (CID 158474744) is benzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine.
What is the SMILES notation for benzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine?
The canonical SMILES for benzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine is COc1ccc(C(N)c2ccccc2)cc1.C[C@H]1CC[C@H](C)P1c1ccccc1P1[C@@H](C)CC[C@@H]1C.O=Cc1ccccc1.OCc1ccc(B(O)O)cc1.
What is the InChIKey of benzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine?
The InChIKey is HGUICMOXUAPLDN-KXSXXMSISA-N. The full InChI is InChI=1S/C18H28P2.C14H15NO.C7H9BO3.C7H6O/c1-13-9-10-14(2)19(13)17-7-5-6-8-18(17)20-15(3)11-12-16(20)4;1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11;9-5-6-1-3-7(4-2-6)8(10)11;8-6-7-4-2-1-3-5-7/h5-8,13-16H,9-12H2,1-4H3;2-10,14H,15H2,1H3;1-4,9-11H,5H2;1-6H/t13-,14-,15-,16-;;;/m0.../s1.
What are the key properties of benzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine?
benzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine has a molecular weight of 777.73 g/mol, XLogP of 8.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine is sourced from PubChem (CID 158474744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).