2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine

C37H32N4 — CID 90293484

IUPAC2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(-c2cc(-c3ccccc3)c3ccc4c(-c5nc(C)cc(C)n5)cc(C(C)C)c5ccc2c3c45)n1
InChIInChI=1S/C37H32N4/c1-20(2)30-18-32(36-38-21(3)16-22(4)39-36)28-15-13-27-31(25-10-8-7-9-11-25)19-33(37-40-23(5)17-24(6)41-37)29-14-12-26(30)34(28)35(27)29/h7-20H,1-6H3
InChIKeyFZAQBLBEOQDDGD-UHFFFAOYSA-N
MW532.69 g/mol
LogP9.52
Rot. Bonds4

About 2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine

2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine (PubChem CID 90293484) has the molecular formula C37H32N4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine
PubChem CID90293484
Molecular FormulaC37H32N4
Molecular Weight532.69 g/mol
Exact Mass532.26
IUPAC Name2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(-c2cc(-c3ccccc3)c3ccc4c(-c5nc(C)cc(C)n5)cc(C(C)C)c5ccc2c3c45)n1
InChIInChI=1S/C37H32N4/c1-20(2)30-18-32(36-38-21(3)16-22(4)39-36)28-15-13-27-31(25-10-8-7-9-11-25)19-33(37-40-23(5)17-24(6)41-37)29-14-12-26(30)34(28)35(27)29/h7-20H,1-6H3
InChIKeyFZAQBLBEOQDDGD-UHFFFAOYSA-N
XLogP9.52
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4,6-dimethylpyrimidin-2-yl)-5,9-dimethyl-6,8-diphenylpyren-1-yl]-4,6-dimethylpyrimidine
CID 90293302
deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
[6-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1,8-diphenylpyren-4-yl]-dimethyl-phenylsilane
CID 174156075
2-[3,8-diphenyl-6-(4-phenyl-6-pyrimidin-5-yl-1,3,5-triazin-2-yl)pyren-1-yl]-4-phenyl-6-pyrimidin-5-yl-1,3,5-triazine
CID 146230722
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
CID 59391253
2-[6-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-3,8-diphenylpyren-1-yl]-4,6-dipyridin-3-yl-1,3,5-triazine
CID 146230581
1,6-bis(4-ethenylphenyl)-3,8-di(propan-2-yl)pyrene
CID 170691773
benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene
CID 165101849
4,6-dimethyl-2-phenylpyrimidine;methane
CID 159318650
1-N,6-N-bis(2,6-dimethylphenyl)-1-N,6-N-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 176881504
3-(7-phenanthren-9-ylnaphthalen-2-yl)-1,6-di(propan-2-yl)pyrene
CID 123503516
1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene
CID 161370892

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine (CID 90293484) is 2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(-c2cc(-c3ccccc3)c3ccc4c(-c5nc(C)cc(C)n5)cc(C(C)C)c5ccc2c3c45)n1.
What is the InChIKey of 2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine?
The InChIKey is FZAQBLBEOQDDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4/c1-20(2)30-18-32(36-38-21(3)16-22(4)39-36)28-15-13-27-31(25-10-8-7-9-11-25)19-33(37-40-23(5)17-24(6)41-37)29-14-12-26(30)34(28)35(27)29/h7-20H,1-6H3.
What are the key properties of 2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine?
2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine has a molecular weight of 532.69 g/mol, XLogP of 9.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-8-propan-2-ylpyren-1-yl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 90293484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).