4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine

C23H20N2 — CID 118637808

IUPAC4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine
SMILESC=C/C=C\c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)ncn1
InChIInChI=1S/C23H20N2/c1-4-5-8-17-14-22(25-15-24-17)16-11-12-19-18-9-6-7-10-20(18)23(2,3)21(19)13-16/h4-15H,1H2,2-3H3/b8-5-
InChIKeyYKXVCHHYAQACBK-YVMONPNESA-N
MW324.43 g/mol
LogP5.65
Rot. Bonds3

About 4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine

4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine (PubChem CID 118637808) has the molecular formula C23H20N2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine
PubChem CID118637808
Molecular FormulaC23H20N2
Molecular Weight324.43 g/mol
Exact Mass324.16
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine
SMILESC=C/C=C\c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)ncn1
InChIInChI=1S/C23H20N2/c1-4-5-8-17-14-22(25-15-24-17)16-11-12-19-18-9-6-7-10-20(18)23(2,3)21(19)13-16/h4-15H,1H2,2-3H3/b8-5-
InChIKeyYKXVCHHYAQACBK-YVMONPNESA-N
XLogP5.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.43
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidine
CID 172774010
4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine
CID 118637558
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-1,3,5-triazine
CID 118245468
2-(9,9-dimethylfluoren-2-yl)-6-[7-[7-[6-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyridine
CID 58881225
4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine
CID 118472793
2-(9,9-dimethylfluoren-2-yl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 118245460
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
2-(9,9-dimethylfluoren-2-yl)-5-phenylpyridine
CID 59859383
2-[2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]pyridine
CID 58881047
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 59297216

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine (CID 118637808) is 4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine is C=C/C=C\c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)ncn1.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine?
The InChIKey is YKXVCHHYAQACBK-YVMONPNESA-N. The full InChI is InChI=1S/C23H20N2/c1-4-5-8-17-14-22(25-15-24-17)16-11-12-19-18-9-6-7-10-20(18)23(2,3)21(19)13-16/h4-15H,1H2,2-3H3/b8-5-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine?
4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine has a molecular weight of 324.43 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-6-(9,9-dimethylfluoren-2-yl)pyrimidine is sourced from PubChem (CID 118637808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).