6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine

C32H34N2 — CID 145276435

IUPAC6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine
SMILESC=C/C=C(\CCC)C1=NC(c2ccc3c(c2)C(C)(C)c2ccccc2-3)C=C(C2=CCCC=C2)N1
InChIInChI=1S/C32H34N2/c1-5-12-23(13-6-2)31-33-29(22-14-8-7-9-15-22)21-30(34-31)24-18-19-26-25-16-10-11-17-27(25)32(3,4)28(26)20-24/h5,8,10-12,14-21,30H,1,6-7,9,13H2,2-4H3,(H,33,34)/b23-12+
InChIKeyHDUBDJBPVQRHQB-FSJBWODESA-N
MW446.64 g/mol
LogP8.11
Rot. Bonds6

About 6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine

6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine (PubChem CID 145276435) has the molecular formula C32H34N2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Name6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine
PubChem CID145276435
Molecular FormulaC32H34N2
Molecular Weight446.64 g/mol
Exact Mass446.27
IUPAC Name6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine
SMILESC=C/C=C(\CCC)C1=NC(c2ccc3c(c2)C(C)(C)c2ccccc2-3)C=C(C2=CCCC=C2)N1
InChIInChI=1S/C32H34N2/c1-5-12-23(13-6-2)31-33-29(22-14-8-7-9-15-22)21-30(34-31)24-18-19-26-25-16-10-11-17-27(25)32(3,4)28(26)20-24/h5,8,10-12,14-21,30H,1,6-7,9,13H2,2-4H3,(H,33,34)/b23-12+
InChIKeyHDUBDJBPVQRHQB-FSJBWODESA-N
XLogP8.11
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-N,2-N-bis(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)benzene-1,2-diamine
CID 139322169
2-cyclohexa-1,5-dien-1-yl-4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazine
CID 145390974
N-(2-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)-9,9-dimethylfluoren-2-amine
CID 156510122
4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine
CID 137381315
2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 145067902
4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline
CID 156555998
3-(9,9-dimethylfluoren-2-yl)azetidine
CID 154791424
4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 146247654
N-(5-cyclohexa-1,5-dien-1-yl-2-phenylphenyl)-N,9,9-trimethylfluoren-2-amine
CID 145303021
5-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 167252538
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6,6,12,12-tetramethyl-10-phenylindeno[1,2-b]fluoren-2-amine
CID 142541184
9,9-dimethyl-2-(4-methylcyclohexyl)fluorene
CID 157150008

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine?
The IUPAC name of 6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine (CID 145276435) is 6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine.
What is the SMILES notation for 6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine?
The canonical SMILES for 6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine is C=C/C=C(\CCC)C1=NC(c2ccc3c(c2)C(C)(C)c2ccccc2-3)C=C(C2=CCCC=C2)N1.
What is the InChIKey of 6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine?
The InChIKey is HDUBDJBPVQRHQB-FSJBWODESA-N. The full InChI is InChI=1S/C32H34N2/c1-5-12-23(13-6-2)31-33-29(22-14-8-7-9-15-22)21-30(34-31)24-18-19-26-25-16-10-11-17-27(25)32(3,4)28(26)20-24/h5,8,10-12,14-21,30H,1,6-7,9,13H2,2-4H3,(H,33,34)/b23-12+.
What are the key properties of 6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine?
6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine has a molecular weight of 446.64 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-1,5-dien-1-yl-4-(9,9-dimethylfluoren-2-yl)-2-[(3E)-hepta-1,3-dien-4-yl]-1,4-dihydropyrimidine is sourced from PubChem (CID 145276435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).