2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine

C57H40N2 — CID 176793680

IUPAC2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc4ccccc4c3-c3nc(-c4cccc(-c5ccccc5)c4)cc(-c4cccc(-c5ccccc5)c4)n3)cccc21
InChIInChI=1S/C57H40N2/c1-57(2)50-29-15-28-47(54(50)49-34-42-21-9-10-22-43(42)35-51(49)57)48-31-30-39-20-11-12-27-46(39)55(48)56-58-52(44-25-13-23-40(32-44)37-16-5-3-6-17-37)36-53(59-56)45-26-14-24-41(33-45)38-18-7-4-8-19-38/h3-36H,1-2H3
InChIKeyRHMHJPAMJIJJKW-UHFFFAOYSA-N
MW752.96 g/mol
LogP15.09
Rot. Bonds6

About 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine

2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine (PubChem CID 176793680) has the molecular formula C57H40N2 and a molecular weight of 752.96 g/mol. Its IUPAC name is 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine
PubChem CID176793680
Molecular FormulaC57H40N2
Molecular Weight752.96 g/mol
Exact Mass752.32
IUPAC Name2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc4ccccc4c3-c3nc(-c4cccc(-c5ccccc5)c4)cc(-c4cccc(-c5ccccc5)c4)n3)cccc21
InChIInChI=1S/C57H40N2/c1-57(2)50-29-15-28-47(54(50)49-34-42-21-9-10-22-43(42)35-51(49)57)48-31-30-39-20-11-12-27-46(39)55(48)56-58-52(44-25-13-23-40(32-44)37-16-5-3-6-17-37)36-53(59-56)45-26-14-24-41(33-45)38-18-7-4-8-19-38/h3-36H,1-2H3
InChIKeyRHMHJPAMJIJJKW-UHFFFAOYSA-N
XLogP15.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-2-ylpyrimidine
CID 176793607
4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176795210
2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine
CID 176794151
2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 176794028
4-[4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 176795306
2-[3-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)pyrimidine
CID 176793605
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176794265
2-[4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 176793951
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(2-phenylnaphthalen-1-yl)pyrimidine
CID 176795106
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(1-phenylnaphthalen-2-yl)naphthalen-1-yl]pyrimidine
CID 176794045
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793652
4-[3-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine
CID 176794242

Frequently Asked Questions

What is the IUPAC name of 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine?
The IUPAC name of 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine (CID 176793680) is 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine?
The canonical SMILES for 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc4ccccc4c3-c3nc(-c4cccc(-c5ccccc5)c4)cc(-c4cccc(-c5ccccc5)c4)n3)cccc21.
What is the InChIKey of 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine?
The InChIKey is RHMHJPAMJIJJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2/c1-57(2)50-29-15-28-47(54(50)49-34-42-21-9-10-22-43(42)35-51(49)57)48-31-30-39-20-11-12-27-46(39)55(48)56-58-52(44-25-13-23-40(32-44)37-16-5-3-6-17-37)36-53(59-56)45-26-14-24-41(33-45)38-18-7-4-8-19-38/h3-36H,1-2H3.
What are the key properties of 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine?
2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine has a molecular weight of 752.96 g/mol, XLogP of 15.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 176793680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).