6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene

C55H34 — CID 158356048

IUPAC6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4cc5ccc6cc(-c7ccc8ccccc8c7)cc7ccc(c4)c5c67)cc4ccccc4c32)cc1
InChIInChI=1S/C55H34/c1-3-16-45(17-4-1)55(46-18-5-2-6-19-46)50-22-12-11-21-48(50)53-49(34-38-15-9-10-20-47(38)54(53)55)44-32-41-27-25-39-30-43(31-40-26-28-42(33-44)52(41)51(39)40)37-24-23-35-13-7-8-14-36(35)29-37/h1-34H
InChIKeyXDFHMMUXZNZTJS-UHFFFAOYSA-N
MW694.88 g/mol
LogP14.59
Rot. Bonds4

About 6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene

6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene (PubChem CID 158356048) has the molecular formula C55H34 and a molecular weight of 694.88 g/mol. Its IUPAC name is 6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene.

Molecular Properties

Compound Name6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene
PubChem CID158356048
Molecular FormulaC55H34
Molecular Weight694.88 g/mol
Exact Mass694.27
IUPAC Name6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4cc5ccc6cc(-c7ccc8ccccc8c7)cc7ccc(c4)c5c67)cc4ccccc4c32)cc1
InChIInChI=1S/C55H34/c1-3-16-45(17-4-1)55(46-18-5-2-6-19-46)50-22-12-11-21-48(50)53-49(34-38-15-9-10-20-47(38)54(53)55)44-32-41-27-25-39-30-43(31-40-26-28-42(33-44)52(41)51(39)40)37-24-23-35-13-7-8-14-36(35)29-37/h1-34H
InChIKeyXDFHMMUXZNZTJS-UHFFFAOYSA-N
XLogP14.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(11,11-diphenylbenzo[a]fluoren-6-yl)naphthalen-2-yl]dibenzofuran
CID 166034517
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-N,N-diphenylaniline
CID 170412944
3-(3,5-dinaphthalen-2-ylphenyl)-11,11-diphenylbenzo[a]fluorene
CID 166034195
4-[3-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyridine
CID 165151992
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-bis(3-phenylphenyl)pyridine
CID 165152143
6-(10-naphthalen-2-ylanthracen-9-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
CID 166034510
4-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-2,6-diphenylpyrimidine
CID 165152038
2-[3-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 165152200
3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 59702596
2-(11,11-diphenylbenzo[a]fluoren-6-yl)-4,6-diphenyl-1,3,5-triazine
CID 165152070
5-(10-naphthalen-2-ylanthracen-9-yl)-7,7-diphenylbenzo[c]fluorene
CID 166034549
2-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 165152292

Frequently Asked Questions

What is the IUPAC name of 6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene?
The IUPAC name of 6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene (CID 158356048) is 6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene.
What is the SMILES notation for 6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene?
The canonical SMILES for 6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4cc5ccc6cc(-c7ccc8ccccc8c7)cc7ccc(c4)c5c67)cc4ccccc4c32)cc1.
What is the InChIKey of 6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene?
The InChIKey is XDFHMMUXZNZTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34/c1-3-16-45(17-4-1)55(46-18-5-2-6-19-46)50-22-12-11-21-48(50)53-49(34-38-15-9-10-20-47(38)54(53)55)44-32-41-27-25-39-30-43(31-40-26-28-42(33-44)52(41)51(39)40)37-24-23-35-13-7-8-14-36(35)29-37/h1-34H.
What are the key properties of 6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene?
6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene has a molecular weight of 694.88 g/mol, XLogP of 14.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-naphthalen-2-ylpyren-2-yl)-11,11-diphenylbenzo[a]fluorene is sourced from PubChem (CID 158356048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).