2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine

C54H40N2 — CID 168777752

IUPAC2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)-c5ccc7ccccc7c5C6(C)C)c5ccccc45)n3)c21
InChIInChI=1S/C54H40N2/c1-53(2)46-24-13-12-21-40(46)41-22-14-23-44(51(41)53)49-32-48(34-16-6-5-7-17-34)55-52(56-49)43-29-28-36(38-19-10-11-20-39(38)43)35-26-30-47-45(31-35)42-27-25-33-15-8-9-18-37(33)50(42)54(47,3)4/h5-32H,1-4H3
InChIKeyDOQGKLUFOQJCNW-UHFFFAOYSA-N
MW716.93 g/mol
LogP14.06
Rot. Bonds4

About 2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine

2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine (PubChem CID 168777752) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine.

Molecular Properties

Compound Name2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine
PubChem CID168777752
Molecular FormulaC54H40N2
Molecular Weight716.93 g/mol
Exact Mass716.32
IUPAC Name2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)-c5ccc7ccccc7c5C6(C)C)c5ccccc45)n3)c21
InChIInChI=1S/C54H40N2/c1-53(2)46-24-13-12-21-40(46)41-22-14-23-44(51(41)53)49-32-48(34-16-6-5-7-17-34)55-52(56-49)43-29-28-36(38-19-10-11-20-39(38)43)35-26-30-47-45(31-35)42-27-25-33-15-8-9-18-37(33)50(42)54(47,3)4/h5-32H,1-4H3
InChIKeyDOQGKLUFOQJCNW-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

2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168779094
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine
CID 168778945
4-dibenzothiophen-1-yl-2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-6-phenylpyrimidine
CID 168779575
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(2-naphthalen-2-ylphenyl)-6-phenylpyrimidine
CID 168779770
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine
CID 168777891
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenanthren-9-yl-6-phenylpyrimidine
CID 168779719
2-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-3-yl)-6-phenylpyrimidine
CID 168778106
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168776957
4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168776871
4-[4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168779475
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 168779418
2-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-phenylpyrimidine
CID 168779175

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine?
The IUPAC name of 2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine (CID 168777752) is 2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine.
What is the SMILES notation for 2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine?
The canonical SMILES for 2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine is CC1(C)c2ccccc2-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)-c5ccc7ccccc7c5C6(C)C)c5ccccc45)n3)c21.
What is the InChIKey of 2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine?
The InChIKey is DOQGKLUFOQJCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2/c1-53(2)46-24-13-12-21-40(46)41-22-14-23-44(51(41)53)49-32-48(34-16-6-5-7-17-34)55-52(56-49)43-29-28-36(38-19-10-11-20-39(38)43)35-26-30-47-45(31-35)42-27-25-33-15-8-9-18-37(33)50(42)54(47,3)4/h5-32H,1-4H3.
What are the key properties of 2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine?
2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-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 2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine is sourced from PubChem (CID 168777752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).