4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine

C54H40N2 — CID 168779603

IUPAC4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4ccc(-c5cccc6c5-c5c(ccc7ccccc57)C6(C)C)c5ccccc45)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C54H40N2/c1-53(2)43-25-13-12-22-41(43)49-42(24-15-26-44(49)53)48-32-47(55-52(56-48)34-17-6-5-7-18-34)39-30-29-38(36-20-10-11-21-37(36)39)40-23-14-27-45-51(40)50-35-19-9-8-16-33(35)28-31-46(50)54(45,3)4/h5-32H,1-4H3
InChIKeyVOBABQWBKKMMRN-UHFFFAOYSA-N
MW716.93 g/mol
LogP14.06
Rot. Bonds4

About 4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine

4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine (PubChem CID 168779603) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
PubChem CID168779603
Molecular FormulaC54H40N2
Molecular Weight716.93 g/mol
Exact Mass716.32
IUPAC Name4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4ccc(-c5cccc6c5-c5c(ccc7ccccc57)C6(C)C)c5ccccc45)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C54H40N2/c1-53(2)43-25-13-12-22-41(43)49-42(24-15-26-44(49)53)48-32-47(55-52(56-48)34-17-6-5-7-18-34)39-30-29-38(36-20-10-11-21-37(36)39)40-23-14-27-45-51(40)50-35-19-9-8-16-33(35)28-31-46(50)54(45,3)4/h5-32H,1-4H3
InChIKeyVOBABQWBKKMMRN-UHFFFAOYSA-N
XLogP14.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 168779685
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-1-yl)-2-phenylpyrimidine
CID 168779125
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 168779810
4-[4-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 168777302
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(1-phenylnaphthalen-2-yl)naphthalen-1-yl]pyrimidine
CID 176794045
4-[4-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168778143
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine
CID 168779572
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 168778016
4-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 168777628
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenylpyrimidine
CID 176795302
4-[4-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(2,4-diphenylphenyl)-2-phenylpyrimidine
CID 168778978
4-[4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168779314

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine (CID 168779603) is 4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2c(-c3cc(-c4ccc(-c5cccc6c5-c5c(ccc7ccccc57)C6(C)C)c5ccccc45)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine?
The InChIKey is VOBABQWBKKMMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2/c1-53(2)43-25-13-12-22-41(43)49-42(24-15-26-44(49)53)48-32-47(55-52(56-48)34-17-6-5-7-18-34)39-30-29-38(36-20-10-11-21-37(36)39)40-23-14-27-45-51(40)50-35-19-9-8-16-33(35)28-31-46(50)54(45,3)4/h5-32H,1-4H3.
What are the key properties of 4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine?
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine has a molecular weight of 716.93 g/mol, XLogP of 14.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine is sourced from PubChem (CID 168779603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).