2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine

C61H40N2 — CID 168778060

IUPAC2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5c-6ccc6ccccc56)c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C61H40N2/c1-5-17-41(18-6-1)42-29-31-45(32-30-42)58-40-57(44-20-7-2-8-21-44)62-60(63-58)55-38-37-49(51-27-15-16-28-52(51)55)46-34-35-53-54-36-33-43-19-13-14-26-50(43)59(54)61(56(53)39-46,47-22-9-3-10-23-47)48-24-11-4-12-25-48/h1-40H
InChIKeyUTBDRSNVMGGYQG-UHFFFAOYSA-N
MW801.01 g/mol
LogP15.48
Rot. Bonds7

About 2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine

2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 168778060) has the molecular formula C61H40N2 and a molecular weight of 801.01 g/mol. Its IUPAC name is 2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID168778060
Molecular FormulaC61H40N2
Molecular Weight801.01 g/mol
Exact Mass800.32
IUPAC Name2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5c-6ccc6ccccc56)c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C61H40N2/c1-5-17-41(18-6-1)42-29-31-45(32-30-42)58-40-57(44-20-7-2-8-21-44)62-60(63-58)55-38-37-49(51-27-15-16-28-52(51)55)46-34-35-53-54-36-33-43-19-13-14-26-50(43)59(54)61(56(53)39-46,47-22-9-3-10-23-47)48-24-11-4-12-25-48/h1-40H
InChIKeyUTBDRSNVMGGYQG-UHFFFAOYSA-N
XLogP15.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.01
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168776790
2-[4-(11,11-diphenylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168778942
2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 168776834
2-[4-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 168777315
2-[4-[4-(11,11-diphenylbenzo[a]fluoren-10-yl)naphthalen-1-yl]naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168776653
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-1-yl)-6-phenylpyrimidine
CID 168778945
2-[4-(11,11-diphenylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 168777347
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168779094
4-[4-[3-(9,9-diphenylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 168778980
4,6-diphenyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-ylpyrimidine
CID 155186274
2-(11,11-diphenylbenzo[a]fluoren-3-yl)-4-naphthalen-1-yl-6-phenylpyrimidine
CID 155465809
4-(9,9-diphenylfluoren-2-yl)-2-[4-(9,9-diphenylfluoren-3-yl)naphthalen-1-yl]-6-phenylpyrimidine
CID 168777926

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine (CID 168778060) is 2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5c-6ccc6ccccc56)c5ccccc45)n3)cc2)cc1.
What is the InChIKey of 2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is UTBDRSNVMGGYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40N2/c1-5-17-41(18-6-1)42-29-31-45(32-30-42)58-40-57(44-20-7-2-8-21-44)62-60(63-58)55-38-37-49(51-27-15-16-28-52(51)55)46-34-35-53-54-36-33-43-19-13-14-26-50(43)59(54)61(56(53)39-46,47-22-9-3-10-23-47)48-24-11-4-12-25-48/h1-40H.
What are the key properties of 2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 801.01 g/mol, XLogP of 15.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 168778060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).