3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium

C34H38N3+ — CID 138970802

IUPAC3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium
SMILESCc1nc(C)c(-c2c3ccc(C(C)(C)C)cc3[n+](-c3ccccc3)c3cc(C(C)(C)C)ccc23)c(C)n1
InChIInChI=1S/C34H38N3/c1-21-31(22(2)36-23(3)35-21)32-27-17-15-24(33(4,5)6)19-29(27)37(26-13-11-10-12-14-26)30-20-25(34(7,8)9)16-18-28(30)32/h10-20H,1-9H3/q+1
InChIKeyWQJIUAOPSPXIMA-UHFFFAOYSA-N
MW488.70 g/mol
LogP8.25
Rot. Bonds2

About 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium

3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium (PubChem CID 138970802) has the molecular formula C34H38N3+ and a molecular weight of 488.70 g/mol. Its IUPAC name is 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium.

Molecular Properties

Compound Name3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium
PubChem CID138970802
Molecular FormulaC34H38N3+
Molecular Weight488.70 g/mol
Exact Mass488.31
IUPAC Name3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium
SMILESCc1nc(C)c(-c2c3ccc(C(C)(C)C)cc3[n+](-c3ccccc3)c3cc(C(C)(C)C)ccc23)c(C)n1
InChIInChI=1S/C34H38N3/c1-21-31(22(2)36-23(3)35-21)32-27-17-15-24(33(4,5)6)19-29(27)37(26-13-11-10-12-14-26)30-20-25(34(7,8)9)16-18-28(30)32/h10-20H,1-9H3/q+1
InChIKeyWQJIUAOPSPXIMA-UHFFFAOYSA-N
XLogP8.25
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium?
The IUPAC name of 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium (CID 138970802) is 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium.
What is the SMILES notation for 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium?
The canonical SMILES for 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium is Cc1nc(C)c(-c2c3ccc(C(C)(C)C)cc3[n+](-c3ccccc3)c3cc(C(C)(C)C)ccc23)c(C)n1.
What is the InChIKey of 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium?
The InChIKey is WQJIUAOPSPXIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N3/c1-21-31(22(2)36-23(3)35-21)32-27-17-15-24(33(4,5)6)19-29(27)37(26-13-11-10-12-14-26)30-20-25(34(7,8)9)16-18-28(30)32/h10-20H,1-9H3/q+1.
What are the key properties of 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium?
3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium has a molecular weight of 488.70 g/mol, XLogP of 8.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium is sourced from PubChem (CID 138970802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).