N-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine

C32H26BrN3O5 — CID 177010398

IUPACN-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(OCc3ccccc3)nc2OCc2ccccc2)ccc(Br)c1OCc1ccccc1
InChIInChI=1S/C32H26BrN3O5/c33-26-16-17-27(30(36(37)38)31(26)40-21-24-12-6-2-7-13-24)34-28-18-19-29(39-20-23-10-4-1-5-11-23)35-32(28)41-22-25-14-8-3-9-15-25/h1-19,34H,20-22H2
InChIKeyTVHOKEGTHXNUAU-UHFFFAOYSA-N
MW612.48 g/mol
LogP8.23
Rot. Bonds12

About N-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine

N-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine (PubChem CID 177010398) has the molecular formula C32H26BrN3O5 and a molecular weight of 612.48 g/mol. Its IUPAC name is N-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine.

Molecular Properties

Compound NameN-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine
PubChem CID177010398
Molecular FormulaC32H26BrN3O5
Molecular Weight612.48 g/mol
Exact Mass611.11
IUPAC NameN-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(OCc3ccccc3)nc2OCc2ccccc2)ccc(Br)c1OCc1ccccc1
InChIInChI=1S/C32H26BrN3O5/c33-26-16-17-27(30(36(37)38)31(26)40-21-24-12-6-2-7-13-24)34-28-18-19-29(39-20-23-10-4-1-5-11-23)35-32(28)41-22-25-14-8-3-9-15-25/h1-19,34H,20-22H2
InChIKeyTVHOKEGTHXNUAU-UHFFFAOYSA-N
XLogP8.23
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.48
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-nitro-3-phenylmethoxybenzoic acid
CID 163304371
N-(4-bromophenyl)-3-nitro-6-phenylmethoxypyridin-2-amine
CID 67312149
3-(4-nitrophenyl)-2,6-bis(phenylmethoxy)pyridine
CID 170322517
N-[4-(2,2-difluorobutyl)phenyl]-2,6-bis(phenylmethoxy)pyridin-3-amine
CID 166117106
1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene
CID 163353839
1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene
CID 10743231
3-(4-bromophenyl)-2,6-bis(phenylmethoxy)pyridine
CID 163203487
methyl 2-[[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]methyl]-4-bromo-5-fluorobenzoate
CID 170708502
3-(4-nitrophenyl)-2,4-bis(phenylmethoxy)quinoline
CID 71469733
4-ethylsulfonyl-5-nitro-2,6-bis(phenylmethoxy)pyrimidine
CID 14992221
6-methyl-3-nitro-2-phenylmethoxypyridin-4-amine
CID 140911567
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole
CID 170322126

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine?
The IUPAC name of N-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine (CID 177010398) is N-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine.
What is the SMILES notation for N-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine?
The canonical SMILES for N-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine is O=[N+]([O-])c1c(Nc2ccc(OCc3ccccc3)nc2OCc2ccccc2)ccc(Br)c1OCc1ccccc1.
What is the InChIKey of N-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine?
The InChIKey is TVHOKEGTHXNUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrN3O5/c33-26-16-17-27(30(36(37)38)31(26)40-21-24-12-6-2-7-13-24)34-28-18-19-29(39-20-23-10-4-1-5-11-23)35-32(28)41-22-25-14-8-3-9-15-25/h1-19,34H,20-22H2.
What are the key properties of N-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine?
N-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine has a molecular weight of 612.48 g/mol, XLogP of 8.23, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitro-3-phenylmethoxyphenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine is sourced from PubChem (CID 177010398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).