2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine

C47H34N2 — CID 176793932

IUPAC2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine
SMILES[2H]c1c([2H])c(-c2cccc3c2-c2cc4ccccc4cc2C3(C)C)c([2H])c([2H])c1-c1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C47H34N2/c1-47(2)41-19-11-18-39(45(41)40-28-37-16-9-10-17-38(37)29-42(40)47)33-22-26-35(27-23-33)44-30-43(48-46(49-44)36-14-7-4-8-15-36)34-24-20-32(21-25-34)31-12-5-3-6-13-31/h3-30H,1-2H3/i22D,23D,26D,27D
InChIKeyLANMDQXLLSPZKC-MFQHNHDVSA-N
MW630.83 g/mol
LogP12.27
Rot. Bonds5

About 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine

2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine (PubChem CID 176793932) has the molecular formula C47H34N2 and a molecular weight of 630.83 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine
PubChem CID176793932
Molecular FormulaC47H34N2
Molecular Weight630.83 g/mol
Exact Mass630.30
IUPAC Name2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine
SMILES[2H]c1c([2H])c(-c2cccc3c2-c2cc4ccccc4cc2C3(C)C)c([2H])c([2H])c1-c1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C47H34N2/c1-47(2)41-19-11-18-39(45(41)40-28-37-16-9-10-17-38(37)29-42(40)47)33-22-26-35(27-23-33)44-30-43(48-46(49-44)36-14-7-4-8-15-36)34-24-20-32(21-25-34)31-12-5-3-6-13-31/h3-30H,1-2H3/i22D,23D,26D,27D
InChIKeyLANMDQXLLSPZKC-MFQHNHDVSA-N
XLogP12.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 176793784
2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-diphenylpyrimidine
CID 176794076
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176794266
4-[3-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176793990
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793458
2-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)pyrimidine
CID 176794554
4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine
CID 176795039
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine
CID 176794885
4-[10-(11,11-dimethylbenzo[b]fluoren-4-yl)anthracen-9-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176793905
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176794265
4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine
CID 176795041
4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793512

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine?
The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine (CID 176793932) is 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine.
What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine?
The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine is [2H]c1c([2H])c(-c2cccc3c2-c2cc4ccccc4cc2C3(C)C)c([2H])c([2H])c1-c1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine?
The InChIKey is LANMDQXLLSPZKC-MFQHNHDVSA-N. The full InChI is InChI=1S/C47H34N2/c1-47(2)41-19-11-18-39(45(41)40-28-37-16-9-10-17-38(37)29-42(40)47)33-22-26-35(27-23-33)44-30-43(48-46(49-44)36-14-7-4-8-15-36)34-24-20-32(21-25-34)31-12-5-3-6-13-31/h3-30H,1-2H3/i22D,23D,26D,27D.
What are the key properties of 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine?
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine has a molecular weight of 630.83 g/mol, XLogP of 12.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine is sourced from PubChem (CID 176793932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).