1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea

C37H26N4O7 — CID 54359189

IUPAC1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea
SMILESO=C(N(c1ccc([N+](=O)[O-])cc1O)c1ccc([N+](=O)[O-])cc1O)N(c1ccccc1-c1ccccc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C37H26N4O7/c42-35-23-27(40(45)46)19-21-33(35)39(34-22-20-28(41(47)48)24-36(34)43)37(44)38(31-17-9-7-15-29(31)25-11-3-1-4-12-25)32-18-10-8-16-30(32)26-13-5-2-6-14-26/h1-24,42-43H
InChIKeyULGUDXASKDQFOY-UHFFFAOYSA-N
MW638.64 g/mol
LogP9.34
Rot. Bonds8

About 1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea

1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea (PubChem CID 54359189) has the molecular formula C37H26N4O7 and a molecular weight of 638.64 g/mol. Its IUPAC name is 1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea.

Molecular Properties

Compound Name1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea
PubChem CID54359189
Molecular FormulaC37H26N4O7
Molecular Weight638.64 g/mol
Exact Mass638.18
IUPAC Name1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea
SMILESO=C(N(c1ccc([N+](=O)[O-])cc1O)c1ccc([N+](=O)[O-])cc1O)N(c1ccccc1-c1ccccc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C37H26N4O7/c42-35-23-27(40(45)46)19-21-33(35)39(34-22-20-28(41(47)48)24-36(34)43)37(44)38(31-17-9-7-15-29(31)25-11-3-1-4-12-25)32-18-10-8-16-30(32)26-13-5-2-6-14-26/h1-24,42-43H
InChIKeyULGUDXASKDQFOY-UHFFFAOYSA-N
XLogP9.34
TPSA150.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.64
LogP ≤ 59.34
H-Bond Donors ≤ 52
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-(4-nitro-2-phenylphenyl)phenol
CID 174946678
5-nitro-2-phenylbenzoyl chloride
CID 21406523
benzyl N-(2-hydroxyethyl)-N-(2-hydroxy-4-nitrophenyl)carbamate
CID 19878623
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
1-(2-hydroxy-4-nitrophenyl)-1,3-dimethylurea
CID 19818309
(4-nitro-2-phenylphenyl)boronic acid
CID 150240507
bis(4,7-diphenyl-1,10-phenanthroline);4-nitrobenzene-1,2-diol;ruthenium
CID 155727866
(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid
CID 68978009
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
2-(4-bromophenyl)-4-nitrophenol
CID 15039807
4-nitro-2-(5-nitro-2-phenylphenyl)sulfonyl-1-phenylbenzene
CID 141390803

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea?
The IUPAC name of 1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea (CID 54359189) is 1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea.
What is the SMILES notation for 1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea?
The canonical SMILES for 1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea is O=C(N(c1ccc([N+](=O)[O-])cc1O)c1ccc([N+](=O)[O-])cc1O)N(c1ccccc1-c1ccccc1)c1ccccc1-c1ccccc1.
What is the InChIKey of 1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea?
The InChIKey is ULGUDXASKDQFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N4O7/c42-35-23-27(40(45)46)19-21-33(35)39(34-22-20-28(41(47)48)24-36(34)43)37(44)38(31-17-9-7-15-29(31)25-11-3-1-4-12-25)32-18-10-8-16-30(32)26-13-5-2-6-14-26/h1-24,42-43H.
What are the key properties of 1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea?
1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea has a molecular weight of 638.64 g/mol, XLogP of 9.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-hydroxy-4-nitrophenyl)-3,3-bis(2-phenylphenyl)urea is sourced from PubChem (CID 54359189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).