3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol

C24H24N4O9 — CID 3252660

IUPAC3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol
SMILESCc1c([N+](=O)[O-])cc(C23CC4CC(O)(C2)CC(c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)(C4)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C24H24N4O9/c1-13-18(25(30)31)3-16(4-19(13)26(32)33)22-7-15-8-23(10-22,12-24(29,9-15)11-22)17-5-20(27(34)35)14(2)21(6-17)28(36)37/h3-6,15,29H,7-12H2,1-2H3
InChIKeySTCJDYJOLIQPCJ-UHFFFAOYSA-N
MW512.48 g/mol
LogP4.84
Rot. Bonds6

About 3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol

3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol (PubChem CID 3252660) has the molecular formula C24H24N4O9 and a molecular weight of 512.48 g/mol. Its IUPAC name is 3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol.

Molecular Properties

Compound Name3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol
PubChem CID3252660
Molecular FormulaC24H24N4O9
Molecular Weight512.48 g/mol
Exact Mass512.15
IUPAC Name3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol
SMILESCc1c([N+](=O)[O-])cc(C23CC4CC(O)(C2)CC(c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)(C4)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C24H24N4O9/c1-13-18(25(30)31)3-16(4-19(13)26(32)33)22-7-15-8-23(10-22,12-24(29,9-15)11-22)17-5-20(27(34)35)14(2)21(6-17)28(36)37/h3-6,15,29H,7-12H2,1-2H3
InChIKeySTCJDYJOLIQPCJ-UHFFFAOYSA-N
XLogP4.84
TPSA192.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol?
The IUPAC name of 3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol (CID 3252660) is 3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol.
What is the SMILES notation for 3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol?
The canonical SMILES for 3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol is Cc1c([N+](=O)[O-])cc(C23CC4CC(O)(C2)CC(c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)(C4)C3)cc1[N+](=O)[O-].
What is the InChIKey of 3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol?
The InChIKey is STCJDYJOLIQPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O9/c1-13-18(25(30)31)3-16(4-19(13)26(32)33)22-7-15-8-23(10-22,12-24(29,9-15)11-22)17-5-20(27(34)35)14(2)21(6-17)28(36)37/h3-6,15,29H,7-12H2,1-2H3.
What are the key properties of 3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol?
3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol has a molecular weight of 512.48 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-methyl-3,5-dinitrophenyl)adamantan-1-ol is sourced from PubChem (CID 3252660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).