2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine

C45H46N4 — CID 11017684

IUPAC2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ncc(-c4ccccc4)cn3)ccc2-c2ccc(-c3ncc(-c4ccccc4)cn3)cc21
InChIInChI=1S/C45H46N4/c1-3-5-7-15-25-45(26-16-8-6-4-2)41-27-35(43-46-29-37(30-47-43)33-17-11-9-12-18-33)21-23-39(41)40-24-22-36(28-42(40)45)44-48-31-38(32-49-44)34-19-13-10-14-20-34/h9-14,17-24,27-32H,3-8,15-16,25-26H2,1-2H3
InChIKeyPMTCPVBLUNSPJF-UHFFFAOYSA-N
MW642.89 g/mol
LogP12.14
Rot. Bonds14

About 2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine

2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine (PubChem CID 11017684) has the molecular formula C45H46N4 and a molecular weight of 642.89 g/mol. Its IUPAC name is 2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine.

Molecular Properties

Compound Name2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine
PubChem CID11017684
Molecular FormulaC45H46N4
Molecular Weight642.89 g/mol
Exact Mass642.37
IUPAC Name2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ncc(-c4ccccc4)cn3)ccc2-c2ccc(-c3ncc(-c4ccccc4)cn3)cc21
InChIInChI=1S/C45H46N4/c1-3-5-7-15-25-45(26-16-8-6-4-2)41-27-35(43-46-29-37(30-47-43)33-17-11-9-12-18-33)21-23-39(41)40-24-22-36(28-42(40)45)44-48-31-38(32-49-44)34-19-13-10-14-20-34/h9-14,17-24,27-32H,3-8,15-16,25-26H2,1-2H3
InChIKeyPMTCPVBLUNSPJF-UHFFFAOYSA-N
XLogP12.14
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.89
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(9H-Fluoren-1-ylmethyl)-piperazin-1-yl]-pyrimidine
CID 10450082
3-Pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
CID 24875236
4'-Fluoro-2,2-dimethyl-6-(pyrimidin-5-yl)-2,3-dihydrospiro[indene-1,2'-pyrrol]-5'-amine
CID 71550203
2-[4-(9H-Fluoren-4-ylmethyl)-piperazin-1-yl]-pyrimidine
CID 44304314
2-[4-(9H-Fluoren-2-ylmethyl)-piperazin-1-yl]-pyrimidine
CID 15384397
N,5-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine
CID 60167871
5-methyl-N-[(4-piperidin-3-ylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine
CID 60167802
5-ethyl-N-[(4-phenylphenyl)methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine
CID 139208758
2,5-Bis(4-butylphenyl)pyrimidine
CID 59931185
Pyrimidine, 5-heptyl-2-(4'-pentyl[1,1'-biphenyl]-4-yl)-
CID 3942905
Pyrimidine, 5-hexyl-2-(4'-pentyl[1,1'-biphenyl]-4-yl)-
CID 630190
Pyrimidine, 2-(4'-heptyl[1,1'-biphenyl]-4-yl)-5-hexyl-
CID 634413

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine?
The IUPAC name of 2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine (CID 11017684) is 2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine.
What is the SMILES notation for 2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine?
The canonical SMILES for 2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine is CCCCCCC1(CCCCCC)c2cc(-c3ncc(-c4ccccc4)cn3)ccc2-c2ccc(-c3ncc(-c4ccccc4)cn3)cc21.
What is the InChIKey of 2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine?
The InChIKey is PMTCPVBLUNSPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N4/c1-3-5-7-15-25-45(26-16-8-6-4-2)41-27-35(43-46-29-37(30-47-43)33-17-11-9-12-18-33)21-23-39(41)40-24-22-36(28-42(40)45)44-48-31-38(32-49-44)34-19-13-10-14-20-34/h9-14,17-24,27-32H,3-8,15-16,25-26H2,1-2H3.
What are the key properties of 2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine?
2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine has a molecular weight of 642.89 g/mol, XLogP of 12.14, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-dihexyl-7-(5-phenylpyrimidin-2-yl)fluoren-2-yl]-5-phenylpyrimidine is sourced from PubChem (CID 11017684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).