1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane

C34H29N2O6P — CID 142681923

IUPAC1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane
SMILESO=Pc1ccc(Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(-c2cccc([N+](=O)[O-])c2)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C34H29N2O6P/c37-35(38)27-5-1-3-24(16-27)32-30(11-12-31(43-41)33(32)25-4-2-6-28(17-25)36(39)40)42-29-9-7-26(8-10-29)34-18-21-13-22(19-34)15-23(14-21)20-34/h1-12,16-17,21-23H,13-15,18-20H2
InChIKeyWJKDQBBODISVQV-UHFFFAOYSA-N
MW592.59 g/mol
LogP9.01
Rot. Bonds8

About 1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane

1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane (PubChem CID 142681923) has the molecular formula C34H29N2O6P and a molecular weight of 592.59 g/mol. Its IUPAC name is 1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane.

Molecular Properties

Compound Name1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane
PubChem CID142681923
Molecular FormulaC34H29N2O6P
Molecular Weight592.59 g/mol
Exact Mass592.18
IUPAC Name1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane
SMILESO=Pc1ccc(Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(-c2cccc([N+](=O)[O-])c2)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C34H29N2O6P/c37-35(38)27-5-1-3-24(16-27)32-30(11-12-31(43-41)33(32)25-4-2-6-28(17-25)36(39)40)42-29-9-7-26(8-10-29)34-18-21-13-22(19-34)15-23(14-21)20-34/h1-12,16-17,21-23H,13-15,18-20H2
InChIKeyWJKDQBBODISVQV-UHFFFAOYSA-N
XLogP9.01
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.59
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane
CID 86623821
4-(5-nitro-2-phenylphenoxy)phenol
CID 70376187
1-bromo-3-(4-nitrophenyl)adamantane
CID 2728842
N-[5-(1-adamantyl)-2-methoxyphenyl]-1-(4-nitrophenyl)methanimine
CID 15999229
2-[2,3-bis(4-nitrophenoxy)phenyl]adamantane
CID 151477312
4-[4-(1-adamantyl)phenoxy]-3-fluoro-N-methylbenzamide
CID 146325605
5-(1-adamantyl)-1-(3-nitrophenyl)triazole
CID 2872447
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine
CID 4764010
1-adamantyl-[(3-nitrophenyl)methyl]azanium
CID 7079764
1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene
CID 39376854
(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane?
The IUPAC name of 1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane (CID 142681923) is 1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane.
What is the SMILES notation for 1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane?
The canonical SMILES for 1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane is O=Pc1ccc(Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(-c2cccc([N+](=O)[O-])c2)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane?
The InChIKey is WJKDQBBODISVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N2O6P/c37-35(38)27-5-1-3-24(16-27)32-30(11-12-31(43-41)33(32)25-4-2-6-28(17-25)36(39)40)42-29-9-7-26(8-10-29)34-18-21-13-22(19-34)15-23(14-21)20-34/h1-12,16-17,21-23H,13-15,18-20H2.
What are the key properties of 1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane?
1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane has a molecular weight of 592.59 g/mol, XLogP of 9.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3-bis(3-nitrophenyl)-4-phosphorosophenoxy]phenyl]adamantane is sourced from PubChem (CID 142681923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).