3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene]

C41H30N4O — CID 160756460

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene]
SMILESCc1cc(C)n(-c2cccc(Oc3ccc4c(c3)N(c3ccccn3)c3ccccc3C43c4ccccc4-c4ccccc43)c2)n1
InChIInChI=1S/C41H30N4O/c1-27-24-28(2)45(43-27)29-12-11-13-30(25-29)46-31-21-22-37-39(26-31)44(40-20-9-10-23-42-40)38-19-8-7-18-36(38)41(37)34-16-5-3-14-32(34)33-15-4-6-17-35(33)41/h3-26H,1-2H3
InChIKeyXHYRJRCKAVFQST-UHFFFAOYSA-N
MW594.72 g/mol
LogP9.82
Rot. Bonds4

About 3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene]

3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene] (PubChem CID 160756460) has the molecular formula C41H30N4O and a molecular weight of 594.72 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene].

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene]
PubChem CID160756460
Molecular FormulaC41H30N4O
Molecular Weight594.72 g/mol
Exact Mass594.24
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene]
SMILESCc1cc(C)n(-c2cccc(Oc3ccc4c(c3)N(c3ccccn3)c3ccccc3C43c4ccccc4-c4ccccc43)c2)n1
InChIInChI=1S/C41H30N4O/c1-27-24-28(2)45(43-27)29-12-11-13-30(25-29)46-31-21-22-37-39(26-31)44(40-20-9-10-23-42-40)38-19-8-7-18-36(38)41(37)34-16-5-3-14-32(34)33-15-4-6-17-35(33)41/h3-26H,1-2H3
InChIKeyXHYRJRCKAVFQST-UHFFFAOYSA-N
XLogP9.82
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
CID 140716419
4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
CID 140716395
2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-pyrimidin-2-ylcarbazole
CID 86344157
5-[3-[9-[3,5-bis(10-pyridin-2-ylphenazin-5-yl)phenyl]fluoren-9-yl]-5-(10-pyridin-2-ylphenazin-5-yl)phenyl]-10-pyridin-2-ylphenazine
CID 58142012
[1-(2,6-diphenylphenyl)-3-[3-[10-[4-methyl-5-(4-phenylphenyl)-2-pyridinyl]spiro[acridine-9,9'-fluorene]-3-yl]oxyphenyl]benzimidazol-2-ylidene]platinum
CID 168796920
2-[3-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-2,2,4,4-tetramethylpentan-3-yl]pyridine
CID 140717143
2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole;platinum(2+)
CID 159758959
2-(3,5-dimethylpyrazol-1-yl)pyridine
CID 676764
11-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 170668607
[1-[3-[[10-(4-tert-butyl-2-pyridinyl)-10'-phenyl-9,9'-spirobi[acridine]-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
CID 168796977
2-[2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]carbazol-9-yl]-N,N-dimethylpyridin-4-amine;platinum
CID 158641122
21,21-dimethyl-14-phenyl-10-pyridin-2-yl-7-(3-pyridin-2-ylphenoxy)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 140953723

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene]?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene] (CID 160756460) is 3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene].
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene]?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene] is Cc1cc(C)n(-c2cccc(Oc3ccc4c(c3)N(c3ccccn3)c3ccccc3C43c4ccccc4-c4ccccc43)c2)n1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene]?
The InChIKey is XHYRJRCKAVFQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N4O/c1-27-24-28(2)45(43-27)29-12-11-13-30(25-29)46-31-21-22-37-39(26-31)44(40-20-9-10-23-42-40)38-19-8-7-18-36(38)41(37)34-16-5-3-14-32(34)33-15-4-6-17-35(33)41/h3-26H,1-2H3.
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene]?
3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene] has a molecular weight of 594.72 g/mol, XLogP of 9.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-10-pyridin-2-ylspiro[acridine-9,9'-fluorene] is sourced from PubChem (CID 160756460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).