4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine

C45H32F2N4 — CID 135247117

IUPAC4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine
SMILESC/C=C\C(=C/C)c1nc(-c2ccccc2)cc(-c2ccc3c(c2)-c2cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2C3(F)F)n1
InChIInChI=1S/C45H32F2N4/c1-3-14-29(4-2)43-48-39(30-15-8-5-9-16-30)27-41(50-43)33-21-23-37-35(25-33)36-26-34(22-24-38(36)45(37,46)47)42-28-40(31-17-10-6-11-18-31)49-44(51-42)32-19-12-7-13-20-32/h3-28H,1-2H3/b14-3-,29-4+
InChIKeyBHGDKBMALICOKL-JILOUWAJSA-N
MW666.78 g/mol
LogP11.70
Rot. Bonds7

About 4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine

4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine (PubChem CID 135247117) has the molecular formula C45H32F2N4 and a molecular weight of 666.78 g/mol. Its IUPAC name is 4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine
PubChem CID135247117
Molecular FormulaC45H32F2N4
Molecular Weight666.78 g/mol
Exact Mass666.26
IUPAC Name4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine
SMILESC/C=C\C(=C/C)c1nc(-c2ccccc2)cc(-c2ccc3c(c2)-c2cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2C3(F)F)n1
InChIInChI=1S/C45H32F2N4/c1-3-14-29(4-2)43-48-39(30-15-8-5-9-16-30)27-41(50-43)33-21-23-37-35(25-33)36-26-34(22-24-38(36)45(37,46)47)42-28-40(31-17-10-6-11-18-31)49-44(51-42)32-19-12-7-13-20-32/h3-28H,1-2H3/b14-3-,29-4+
InChIKeyBHGDKBMALICOKL-JILOUWAJSA-N
XLogP11.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine with MolForge

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Related Compounds

4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 134271868
4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine
CID 144990040
2-(9,9-difluoro-6-pyridin-4-ylfluoren-3-yl)-4,6-diphenylpyrimidine
CID 134271802
2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane
CID 145257402
2-[4-[6-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9,9-difluorofluoren-3-yl]phenyl]-4,6-diphenylpyridine
CID 134271771
4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2,6-diphenylpyrimidine
CID 134271850
4-(6-chloro-9,9-dimethylfluoren-3-yl)-2,6-diphenylpyrimidine
CID 176758761
2-[(2E,4Z)-6-[6-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9,9-difluorofluoren-3-yl]hexa-2,4-dien-3-yl]-4,6-diphenylpyridine
CID 135247145
4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine
CID 130392520
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine
CID 139376554
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-(6-methylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 143444775
ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine
CID 145144742

Frequently Asked Questions

What is the IUPAC name of 4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine (CID 135247117) is 4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine is C/C=C\C(=C/C)c1nc(-c2ccccc2)cc(-c2ccc3c(c2)-c2cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2C3(F)F)n1.
What is the InChIKey of 4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine?
The InChIKey is BHGDKBMALICOKL-JILOUWAJSA-N. The full InChI is InChI=1S/C45H32F2N4/c1-3-14-29(4-2)43-48-39(30-15-8-5-9-16-30)27-41(50-43)33-21-23-37-35(25-33)36-26-34(22-24-38(36)45(37,46)47)42-28-40(31-17-10-6-11-18-31)49-44(51-42)32-19-12-7-13-20-32/h3-28H,1-2H3/b14-3-,29-4+.
What are the key properties of 4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine?
4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine has a molecular weight of 666.78 g/mol, XLogP of 11.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 135247117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).