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

C45H32N2 — CID 168779094

IUPAC2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c4ccccc34)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C45H32N2/c1-45(2)40-27-32(22-23-37(40)38-24-21-29-13-9-10-18-34(29)43(38)45)33-25-26-39(36-20-12-11-19-35(33)36)44-46-41(30-14-5-3-6-15-30)28-42(47-44)31-16-7-4-8-17-31/h3-28H,1-2H3
InChIKeyGLWUFCIOOPOQFS-UHFFFAOYSA-N
MW600.77 g/mol
LogP11.76
Rot. Bonds4

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

2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine (PubChem CID 168779094) has the molecular formula C45H32N2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
PubChem CID168779094
Molecular FormulaC45H32N2
Molecular Weight600.77 g/mol
Exact Mass600.26
IUPAC Name2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c4ccccc34)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C45H32N2/c1-45(2)40-27-32(22-23-37(40)38-24-21-29-13-9-10-18-34(29)43(38)45)33-25-26-39(36-20-12-11-19-35(33)36)44-46-41(30-14-5-3-6-15-30)28-42(47-44)31-16-7-4-8-17-31/h3-28H,1-2H3
InChIKeyGLWUFCIOOPOQFS-UHFFFAOYSA-N
XLogP11.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 511.76
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-phenanthren-9-yl-6-phenylpyrimidine
CID 168779719
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168776957
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(2-naphthalen-2-ylphenyl)-6-phenylpyrimidine
CID 168779770
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-(11,11-dimethylbenzo[a]fluoren-9-yl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 146632846
2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine
CID 168777752
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine
CID 168778945
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 168779418
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine
CID 168778841
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168779226
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168778998
2-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 168779483

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine (CID 168779094) is 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine is CC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c4ccccc34)ccc2-c2ccc3ccccc3c21.
What is the InChIKey of 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine?
The InChIKey is GLWUFCIOOPOQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2/c1-45(2)40-27-32(22-23-37(40)38-24-21-29-13-9-10-18-34(29)43(38)45)33-25-26-39(36-20-12-11-19-35(33)36)44-46-41(30-14-5-3-6-15-30)28-42(47-44)31-16-7-4-8-17-31/h3-28H,1-2H3.
What are the key properties of 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine?
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine has a molecular weight of 600.77 g/mol, XLogP of 11.76, 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-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 168779094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).