sodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate

C49H49BrNNaO9 — CID 158699035

IUPACsodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate
SMILESC.C.CC(=O)OCC1c2ccccc2-c2ccccc21.O=C(NCc1cccc(CO)c1)OCC1c2ccccc2-c2ccccc21.O=CO[O-].O=Cc1cccc(Br)c1.[Na+]
InChIInChI=1S/C23H21NO3.C16H14O2.C7H5BrO.CH2O3.2CH4.Na/c25-14-17-7-5-6-16(12-17)13-24-23(26)27-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;8-7-3-1-2-6(4-7)5-9;2-1-4-3;;;/h1-12,22,25H,13-15H2,(H,24,26);2-9,16H,10H2,1H3;1-5H;1,3H;2*1H4;/q;;;;;;+1/p-1
InChIKeyIHHMZZQPGIDQSG-UHFFFAOYSA-M
MW898.82 g/mol
LogP6.55
Rot. Bonds9

About sodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate

sodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate (PubChem CID 158699035) has the molecular formula C49H49BrNNaO9 and a molecular weight of 898.82 g/mol. Its IUPAC name is sodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate.

Molecular Properties

Compound Namesodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate
PubChem CID158699035
Molecular FormulaC49H49BrNNaO9
Molecular Weight898.82 g/mol
Exact Mass897.25
IUPAC Namesodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate
SMILESC.C.CC(=O)OCC1c2ccccc2-c2ccccc21.O=C(NCc1cccc(CO)c1)OCC1c2ccccc2-c2ccccc21.O=CO[O-].O=Cc1cccc(Br)c1.[Na+]
InChIInChI=1S/C23H21NO3.C16H14O2.C7H5BrO.CH2O3.2CH4.Na/c25-14-17-7-5-6-16(12-17)13-24-23(26)27-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;8-7-3-1-2-6(4-7)5-9;2-1-4-3;;;/h1-12,22,25H,13-15H2,(H,24,26);2-9,16H,10H2,1H3;1-5H;1,3H;2*1H4;/q;;;;;;+1/p-1
InChIKeyIHHMZZQPGIDQSG-UHFFFAOYSA-M
XLogP6.55
TPSA151.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.82
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[[3-(4-formylphenyl)phenyl]methyl]carbamate
CID 87430743
9H-fluoren-9-ylmethyl N-[[3-(3-aminophenyl)phenyl]methyl]carbamate
CID 11975088
9H-fluoren-9-ylmethyl N-[[2-[3-(hydroxymethyl)phenyl]-5-methoxyphenyl]methyl]carbamate
CID 135353911
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylbenzoic acid
CID 172639206
9H-fluoren-9-ylmethyl N-[4-(3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886253
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methoxybenzoic acid
CID 136547452
2-[3-bromo-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid
CID 167725344
9H-fluoren-9-ylmethyl N-[3-(3-bromo-5-methylphenyl)prop-2-enyl]carbamate
CID 169470820
methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878
9H-fluoren-9-ylmethyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169469145
(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
9H-fluoren-9-ylmethyl N-[3-(3-formyl-5-methylphenyl)prop-2-enyl]carbamate
CID 169469467

Frequently Asked Questions

What is the IUPAC name of sodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate?
The IUPAC name of sodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate (CID 158699035) is sodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate.
What is the SMILES notation for sodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate?
The canonical SMILES for sodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate is C.C.CC(=O)OCC1c2ccccc2-c2ccccc21.O=C(NCc1cccc(CO)c1)OCC1c2ccccc2-c2ccccc21.O=CO[O-].O=Cc1cccc(Br)c1.[Na+].
What is the InChIKey of sodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate?
The InChIKey is IHHMZZQPGIDQSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21NO3.C16H14O2.C7H5BrO.CH2O3.2CH4.Na/c25-14-17-7-5-6-16(12-17)13-24-23(26)27-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;8-7-3-1-2-6(4-7)5-9;2-1-4-3;;;/h1-12,22,25H,13-15H2,(H,24,26);2-9,16H,10H2,1H3;1-5H;1,3H;2*1H4;/q;;;;;;+1/p-1.
What are the key properties of sodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate?
sodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate has a molecular weight of 898.82 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-bromobenzaldehyde;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl N-[[3-(hydroxymethyl)phenyl]methyl]carbamate;methane;oxido formate is sourced from PubChem (CID 158699035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).