2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine

C53H34N2 — CID 155465811

IUPAC2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccc4ccc5c(c4c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)n2)cc1
InChIInChI=1S/C53H34N2/c1-4-16-36(17-5-1)49-34-50(47-32-37-18-10-11-23-41(37)42-24-12-13-25-43(42)47)55-52(54-49)38-29-28-35-30-31-45-44-26-14-15-27-48(44)53(51(45)46(35)33-38,39-19-6-2-7-20-39)40-21-8-3-9-22-40/h1-34H
InChIKeyWZZOXDBREOEVSN-UHFFFAOYSA-N
MW698.87 g/mol
LogP13.30
Rot. Bonds5

About 2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine

2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine (PubChem CID 155465811) has the molecular formula C53H34N2 and a molecular weight of 698.87 g/mol. Its IUPAC name is 2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine.

Molecular Properties

Compound Name2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine
PubChem CID155465811
Molecular FormulaC53H34N2
Molecular Weight698.87 g/mol
Exact Mass698.27
IUPAC Name2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccc4ccc5c(c4c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)n2)cc1
InChIInChI=1S/C53H34N2/c1-4-16-36(17-5-1)49-34-50(47-32-37-18-10-11-23-41(37)42-24-12-13-25-43(42)47)55-52(54-49)38-29-28-35-30-31-45-44-26-14-15-27-48(44)53(51(45)46(35)33-38,39-19-6-2-7-20-39)40-21-8-3-9-22-40/h1-34H
InChIKeyWZZOXDBREOEVSN-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-3-yl)-4-naphthalen-1-yl-6-phenylpyrimidine
CID 155465809
2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-naphthalen-1-yl-6-naphthalen-2-ylpyrimidine
CID 155465689
4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine
CID 155465812
2-(11,11-diphenylbenzo[a]fluoren-3-yl)-4,6-dinaphthalen-1-ylpyrimidine
CID 155465679
2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155465659
4,6-diphenyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-ylpyrimidine
CID 155186274
4-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168776790
2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine;2-(11,11-diphenylbenzo[a]fluoren-3-yl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 160936600
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-diphenylpyrimidine
CID 165152262
3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene
CID 166034552
2-(8-naphthalen-1-yl-11,11-diphenylbenzo[a]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 155465843
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 2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine?
The IUPAC name of 2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine (CID 155465811) is 2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine.
What is the SMILES notation for 2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine?
The canonical SMILES for 2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine is c1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccc4ccc5c(c4c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)n2)cc1.
What is the InChIKey of 2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine?
The InChIKey is WZZOXDBREOEVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2/c1-4-16-36(17-5-1)49-34-50(47-32-37-18-10-11-23-41(37)42-24-12-13-25-43(42)47)55-52(54-49)38-29-28-35-30-31-45-44-26-14-15-27-48(44)53(51(45)46(35)33-38,39-19-6-2-7-20-39)40-21-8-3-9-22-40/h1-34H.
What are the key properties of 2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine?
2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-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 2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine is sourced from PubChem (CID 155465811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).