4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine

C53H34N2 — CID 155465812

IUPAC4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc4ccc5ccccc5c4c3)cc(-c3cccc4c5c(ccc34)-c3ccccc3C5(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C53H34N2/c1-4-16-37(17-5-1)52-54-49(38-30-29-36-28-27-35-15-10-11-22-41(35)47(36)33-38)34-50(55-52)44-24-14-25-45-42(44)31-32-46-43-23-12-13-26-48(43)53(51(45)46,39-18-6-2-7-19-39)40-20-8-3-9-21-40/h1-34H
InChIKeyZYLZEMHHMFWSJQ-UHFFFAOYSA-N
MW698.87 g/mol
LogP13.30
Rot. Bonds5

About 4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine

4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine (PubChem CID 155465812) has the molecular formula C53H34N2 and a molecular weight of 698.87 g/mol. Its IUPAC name is 4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine
PubChem CID155465812
Molecular FormulaC53H34N2
Molecular Weight698.87 g/mol
Exact Mass698.27
IUPAC Name4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc4ccc5ccccc5c4c3)cc(-c3cccc4c5c(ccc34)-c3ccccc3C5(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C53H34N2/c1-4-16-37(17-5-1)52-54-49(38-30-29-36-28-27-35-15-10-11-22-41(35)47(36)33-38)34-50(55-52)44-24-14-25-45-42(44)31-32-46-43-23-12-13-26-48(43)53(51(45)46,39-18-6-2-7-19-39)40-20-8-3-9-21-40/h1-34H
InChIKeyZYLZEMHHMFWSJQ-UHFFFAOYSA-N
XLogP13.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-naphthalen-1-yl-6-naphthalen-2-ylpyrimidine
CID 155465689
2-(11,11-diphenylbenzo[a]fluoren-3-yl)-4-naphthalen-1-yl-6-phenylpyrimidine
CID 155465809
2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine
CID 155465811
2-(11,11-diphenylbenzo[a]fluoren-3-yl)-4,6-dinaphthalen-1-ylpyrimidine
CID 155465679
4-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168776790
4-(9,9-diphenylfluoren-2-yl)-6-[4-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168777762
2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155465659
4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine
CID 168777472
4-[4-(9,9-diphenylfluoren-3-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777375
2-chrysen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 157161440
4,6-diphenyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-ylpyrimidine
CID 155186274
2-(9,9-diphenylfluoren-2-yl)-4-phenanthren-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 122416383

Frequently Asked Questions

What is the IUPAC name of 4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine?
The IUPAC name of 4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine (CID 155465812) is 4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine.
What is the SMILES notation for 4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine?
The canonical SMILES for 4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccc4ccc5ccccc5c4c3)cc(-c3cccc4c5c(ccc34)-c3ccccc3C5(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine?
The InChIKey is ZYLZEMHHMFWSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2/c1-4-16-37(17-5-1)52-54-49(38-30-29-36-28-27-35-15-10-11-22-41(35)47(36)33-38)34-50(55-52)44-24-14-25-45-42(44)31-32-46-43-23-12-13-26-48(43)53(51(45)46,39-18-6-2-7-19-39)40-20-8-3-9-21-40/h1-34H.
What are the key properties of 4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine?
4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine has a molecular weight of 698.87 g/mol, XLogP of 13.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine is sourced from PubChem (CID 155465812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).