2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

C56H39N3 — CID 168777133

IUPAC2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESCC1(C)c2c(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6cccc(-c7cccnc7)c6)n5)c5ccccc45)cc3)cccc2-c2ccc3ccccc3c21
InChIInChI=1S/C56H39N3/c1-56(2)53-45(22-11-23-48(53)49-29-28-36-13-6-7-19-44(36)54(49)56)38-26-24-37(25-27-38)43-30-31-50(47-21-9-8-20-46(43)47)55-58-51(39-14-4-3-5-15-39)34-52(59-55)41-17-10-16-40(33-41)42-18-12-32-57-35-42/h3-35H,1-2H3
InChIKeyOWMNFHISDUMCNW-UHFFFAOYSA-N
MW753.95 g/mol
LogP14.49
Rot. Bonds6

About 2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 168777133) has the molecular formula C56H39N3 and a molecular weight of 753.95 g/mol. Its IUPAC name is 2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID168777133
Molecular FormulaC56H39N3
Molecular Weight753.95 g/mol
Exact Mass753.31
IUPAC Name2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESCC1(C)c2c(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6cccc(-c7cccnc7)c6)n5)c5ccccc45)cc3)cccc2-c2ccc3ccccc3c21
InChIInChI=1S/C56H39N3/c1-56(2)53-45(22-11-23-48(53)49-29-28-36-13-6-7-19-44(36)54(49)56)38-26-24-37(25-27-38)43-30-31-50(47-21-9-8-20-46(43)47)55-58-51(39-14-4-3-5-15-39)34-52(59-55)41-17-10-16-40(33-41)42-18-12-32-57-35-42/h3-35H,1-2H3
InChIKeyOWMNFHISDUMCNW-UHFFFAOYSA-N
XLogP14.49
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.95
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 168776930
4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632378
2-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168777160
2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 168776834
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
CID 168777291
2-[4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168777222
2-naphthalen-1-yl-4-(4-naphthalen-1-ylphenyl)-6-pyridin-3-ylpyrimidine
CID 155089111
4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168776985
4-[3-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine;4-[3-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 161311326
4-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168776871
2-(11,11-dimethylbenzo[a]fluoren-9-yl)-4-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 146632852
4-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168777321

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 168777133) is 2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is CC1(C)c2c(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6cccc(-c7cccnc7)c6)n5)c5ccccc45)cc3)cccc2-c2ccc3ccccc3c21.
What is the InChIKey of 2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is OWMNFHISDUMCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3/c1-56(2)53-45(22-11-23-48(53)49-29-28-36-13-6-7-19-44(36)54(49)56)38-26-24-37(25-27-38)43-30-31-50(47-21-9-8-20-46(43)47)55-58-51(39-14-4-3-5-15-39)34-52(59-55)41-17-10-16-40(33-41)42-18-12-32-57-35-42/h3-35H,1-2H3.
What are the key properties of 2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 753.95 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 168777133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).