4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine

C49H36N2 — CID 134272139

IUPAC4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cccc(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)c3)cccc21
InChIInChI=1S/C49H36N2/c1-49(2)43-27-10-9-25-42(43)47-41(26-14-28-44(47)49)39-23-12-21-37(30-39)35-19-11-20-36(29-35)38-22-13-24-40(31-38)46-32-45(33-15-5-3-6-16-33)50-48(51-46)34-17-7-4-8-18-34/h3-32H,1-2H3
InChIKeyQGNUSBRXUWOKEM-UHFFFAOYSA-N
MW652.84 g/mol
LogP12.78
Rot. Bonds6

About 4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine

4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 134272139) has the molecular formula C49H36N2 and a molecular weight of 652.84 g/mol. Its IUPAC name is 4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine
PubChem CID134272139
Molecular FormulaC49H36N2
Molecular Weight652.84 g/mol
Exact Mass652.29
IUPAC Name4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cccc(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)c3)cccc21
InChIInChI=1S/C49H36N2/c1-49(2)43-27-10-9-25-42(43)47-41(26-14-28-44(47)49)39-23-12-21-37(30-39)35-19-11-20-36(29-35)38-22-13-24-40(31-38)46-32-45(33-15-5-3-6-16-33)50-48(51-46)34-17-7-4-8-18-34/h3-32H,1-2H3
InChIKeyQGNUSBRXUWOKEM-UHFFFAOYSA-N
XLogP12.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 121450715
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176794266
4-(9,9-dimethylfluoren-2-yl)-6-[4-[3-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168779288
4-[3-(9,9-dimethylfluoren-4-yl)phenyl]-2-(3-phenylphenyl)-6-pyridin-3-ylpyrimidine
CID 146632410
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 126543666
4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 165152315
2-[3,5-bis(9,9-dimethylfluoren-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150850
bis(2-[3-[4-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-4,6-diphenylpyrimidine);bis(2-[3-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4,6-diphenylpyrimidine)
CID 158861729
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793458
4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 167344610
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 176794513
2-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450705

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine (CID 134272139) is 4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine is CC1(C)c2ccccc2-c2c(-c3cccc(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)c3)cccc21.
What is the InChIKey of 4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine?
The InChIKey is QGNUSBRXUWOKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N2/c1-49(2)43-27-10-9-25-42(43)47-41(26-14-28-44(47)49)39-23-12-21-37(30-39)35-19-11-20-36(29-35)38-22-13-24-40(31-38)46-32-45(33-15-5-3-6-16-33)50-48(51-46)34-17-7-4-8-18-34/h3-32H,1-2H3.
What are the key properties of 4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine?
4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine has a molecular weight of 652.84 g/mol, XLogP of 12.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 134272139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).