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

C64H44N2 — CID 168778945

IUPAC2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)n4)c4ccccc34)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C64H44N2/c1-63(2)57-39-43(34-35-51(57)53-36-33-41-19-12-13-26-47(41)60(53)63)46-37-38-54(49-28-15-14-27-48(46)49)62-65-58(42-20-6-3-7-21-42)40-59(66-62)55-31-18-30-52-50-29-16-17-32-56(50)64(61(52)55,44-22-8-4-9-23-44)45-24-10-5-11-25-45/h3-40H,1-2H3
InChIKeyAEDQKSJKSBVTRM-UHFFFAOYSA-N
MW841.07 g/mol
LogP16.12
Rot. Bonds6

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

2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine (PubChem CID 168778945) has the molecular formula C64H44N2 and a molecular weight of 841.07 g/mol. Its IUPAC name is 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine.

Molecular Properties

Compound Name2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine
PubChem CID168778945
Molecular FormulaC64H44N2
Molecular Weight841.07 g/mol
Exact Mass840.35
IUPAC Name2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)n4)c4ccccc34)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C64H44N2/c1-63(2)57-39-43(34-35-51(57)53-36-33-41-19-12-13-26-47(41)60(53)63)46-37-38-54(49-28-15-14-27-48(46)49)62-65-58(42-20-6-3-7-21-42)40-59(66-62)55-31-18-30-52-50-29-16-17-32-56(50)64(61(52)55,44-22-8-4-9-23-44)45-24-10-5-11-25-45/h3-40H,1-2H3
InChIKeyAEDQKSJKSBVTRM-UHFFFAOYSA-N
XLogP16.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.07
LogP ≤ 516.12
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-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-(2-naphthalen-2-ylphenyl)-6-phenylpyrimidine
CID 168779770
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
2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168778060
4-[4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168779475
2-[4-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 168777315
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[g]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-2-yl)-6-phenylpyrimidine
CID 168779036
4-[4-[3-(9,9-diphenylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 168778980

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine?
The IUPAC name of 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine (CID 168778945) is 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine.
What is the SMILES notation for 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine?
The canonical SMILES for 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine is CC1(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)n4)c4ccccc34)ccc2-c2ccc3ccccc3c21.
What is the InChIKey of 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine?
The InChIKey is AEDQKSJKSBVTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N2/c1-63(2)57-39-43(34-35-51(57)53-36-33-41-19-12-13-26-47(41)60(53)63)46-37-38-54(49-28-15-14-27-48(46)49)62-65-58(42-20-6-3-7-21-42)40-59(66-62)55-31-18-30-52-50-29-16-17-32-56(50)64(61(52)55,44-22-8-4-9-23-44)45-24-10-5-11-25-45/h3-40H,1-2H3.
What are the key properties of 2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine?
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine has a molecular weight of 841.07 g/mol, XLogP of 16.12, 6 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-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine is sourced from PubChem (CID 168778945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).