5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine

C39H29N5 — CID 163883087

IUPAC5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine
SMILESCC1(C)c2ccccc2N(c2cccc(-c3nc(-c4ccccn4)cc(-c4ccccn4)n3)c2)c2cc3ccccc3cc21
InChIInChI=1S/C39H29N5/c1-39(2)30-16-5-6-19-36(30)44(37-24-27-13-4-3-12-26(27)23-31(37)39)29-15-11-14-28(22-29)38-42-34(32-17-7-9-20-40-32)25-35(43-38)33-18-8-10-21-41-33/h3-25H,1-2H3
InChIKeyPUZAIXBWCPPVCE-UHFFFAOYSA-N
MW567.70 g/mol
LogP9.53
Rot. Bonds4

About 5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine

5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine (PubChem CID 163883087) has the molecular formula C39H29N5 and a molecular weight of 567.70 g/mol. Its IUPAC name is 5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine.

Molecular Properties

Compound Name5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine
PubChem CID163883087
Molecular FormulaC39H29N5
Molecular Weight567.70 g/mol
Exact Mass567.24
IUPAC Name5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine
SMILESCC1(C)c2ccccc2N(c2cccc(-c3nc(-c4ccccn4)cc(-c4ccccn4)n3)c2)c2cc3ccccc3cc21
InChIInChI=1S/C39H29N5/c1-39(2)30-16-5-6-19-36(30)44(37-24-27-13-4-3-12-26(27)23-31(37)39)29-15-11-14-28(22-29)38-42-34(32-17-7-9-20-40-32)25-35(43-38)33-18-8-10-21-41-33/h3-25H,1-2H3
InChIKeyPUZAIXBWCPPVCE-UHFFFAOYSA-N
XLogP9.53
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-[2-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-9,9-dimethylacridine
CID 146653981
4-[10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylacridin-2-yl]aniline
CID 89183043
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-10-phenylacridine
CID 71007166
2-[6-(9,9-dimethyl-10-phenylacridin-2-yl)-2-pyridinyl]-9,9-dimethyl-10-phenylacridine
CID 59399596
2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethyl-10-phenylacridine
CID 118472949
5'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine]
CID 157374360
6-[3-(9,9-dimethylacridin-10-yl)phenyl]pyridine-2-carbonitrile
CID 146543096
29-(2,6-dipyridin-2-yl-4-pyridinyl)-7,22,22,33,33-pentamethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
CID 162176987
2-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]phenyl]pyridine-4-carbonitrile
CID 146542724
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 148941843
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528442
2-(9,9-dimethylacridin-10-yl)-9,9-dimethyl-10-phenyl-7-(4-phenylquinazolin-2-yl)acridine
CID 134579023

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine?
The IUPAC name of 5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine (CID 163883087) is 5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine.
What is the SMILES notation for 5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine?
The canonical SMILES for 5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine is CC1(C)c2ccccc2N(c2cccc(-c3nc(-c4ccccn4)cc(-c4ccccn4)n3)c2)c2cc3ccccc3cc21.
What is the InChIKey of 5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine?
The InChIKey is PUZAIXBWCPPVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N5/c1-39(2)30-16-5-6-19-36(30)44(37-24-27-13-4-3-12-26(27)23-31(37)39)29-15-11-14-28(22-29)38-42-34(32-17-7-9-20-40-32)25-35(43-38)33-18-8-10-21-41-33/h3-25H,1-2H3.
What are the key properties of 5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine?
5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine has a molecular weight of 567.70 g/mol, XLogP of 9.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]-12,12-dimethylbenzo[b]acridine is sourced from PubChem (CID 163883087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).