2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine

C48H32F2N2 — CID 135247260

IUPAC2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine
SMILESCC1(c2ccc3ccc(-c4ccc5c(c4)C(F)(F)c4ccccc4-5)cc3c2)N=C(c2ccc3ccccc3c2)C=C(c2ccc3ccccc3c2)N1
InChIInChI=1S/C48H32F2N2/c1-47(40-22-20-32-14-17-35(26-39(32)27-40)36-21-23-42-41-12-6-7-13-43(41)48(49,50)44(42)28-36)51-45(37-18-15-30-8-2-4-10-33(30)24-37)29-46(52-47)38-19-16-31-9-3-5-11-34(31)25-38/h2-29,51H,1H3
InChIKeyZMBOBDRBCCKGFU-UHFFFAOYSA-N
MW674.79 g/mol
LogP12.24
Rot. Bonds4

About 2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine

2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine (PubChem CID 135247260) has the molecular formula C48H32F2N2 and a molecular weight of 674.79 g/mol. Its IUPAC name is 2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine.

Molecular Properties

Compound Name2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine
PubChem CID135247260
Molecular FormulaC48H32F2N2
Molecular Weight674.79 g/mol
Exact Mass674.25
IUPAC Name2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine
SMILESCC1(c2ccc3ccc(-c4ccc5c(c4)C(F)(F)c4ccccc4-5)cc3c2)N=C(c2ccc3ccccc3c2)C=C(c2ccc3ccccc3c2)N1
InChIInChI=1S/C48H32F2N2/c1-47(40-22-20-32-14-17-35(26-39(32)27-40)36-21-23-42-41-12-6-7-13-43(41)48(49,50)44(42)28-36)51-45(37-18-15-30-8-2-4-10-33(30)24-37)29-46(52-47)38-19-16-31-9-3-5-11-34(31)25-38/h2-29,51H,1H3
InChIKeyZMBOBDRBCCKGFU-UHFFFAOYSA-N
XLogP12.24
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.79
LogP ≤ 512.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine?
The IUPAC name of 2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine (CID 135247260) is 2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine.
What is the SMILES notation for 2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine?
The canonical SMILES for 2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine is CC1(c2ccc3ccc(-c4ccc5c(c4)C(F)(F)c4ccccc4-5)cc3c2)N=C(c2ccc3ccccc3c2)C=C(c2ccc3ccccc3c2)N1.
What is the InChIKey of 2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine?
The InChIKey is ZMBOBDRBCCKGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32F2N2/c1-47(40-22-20-32-14-17-35(26-39(32)27-40)36-21-23-42-41-12-6-7-13-43(41)48(49,50)44(42)28-36)51-45(37-18-15-30-8-2-4-10-33(30)24-37)29-46(52-47)38-19-16-31-9-3-5-11-34(31)25-38/h2-29,51H,1H3.
What are the key properties of 2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine?
2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine has a molecular weight of 674.79 g/mol, XLogP of 12.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine is sourced from PubChem (CID 135247260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).