11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene

C45H28 — CID 159765639

IUPAC11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc4c(-c5ccc6ccc7cccc8ccc5c6c78)cccc4c32)cc1
InChIInChI=1S/C45H28/c1-3-13-32(14-4-1)45(33-15-5-2-6-16-33)41-20-8-7-17-37(41)40-28-27-36-34(18-10-19-39(36)44(40)45)35-25-23-31-22-21-29-11-9-12-30-24-26-38(35)43(31)42(29)30/h1-28H
InChIKeyAGPJXDKDERIBKO-UHFFFAOYSA-N
MW568.72 g/mol
LogP11.77
Rot. Bonds3

About 11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene

11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene (PubChem CID 159765639) has the molecular formula C45H28 and a molecular weight of 568.72 g/mol. Its IUPAC name is 11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene.

Molecular Properties

Compound Name11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene
PubChem CID159765639
Molecular FormulaC45H28
Molecular Weight568.72 g/mol
Exact Mass568.22
IUPAC Name11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc4c(-c5ccc6ccc7cccc8ccc5c6c78)cccc4c32)cc1
InChIInChI=1S/C45H28/c1-3-13-32(14-4-1)45(33-15-5-2-6-16-33)41-20-8-7-17-37(41)40-28-27-36-34(18-10-19-39(36)44(40)45)35-25-23-31-22-21-29-11-9-12-30-24-26-38(35)43(31)42(29)30/h1-28H
InChIKeyAGPJXDKDERIBKO-UHFFFAOYSA-N
XLogP11.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 511.77
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

3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene
CID 166034552
1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene
CID 170778639
23,23-diphenyl-3-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545864
3-(3,5-dinaphthalen-2-ylphenyl)-11,11-diphenylbenzo[a]fluorene
CID 166034195
N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]pyren-1-amine
CID 58233592
10-[2-(11-phenylbenzo[a]fluoren-11-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170022611
7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760
12-[4-(11-phenylbenzo[a]fluoren-11-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170022455
21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 145333733
1,8-di(pyren-1-yl)pyrene
CID 58915622
9-(9-phenylfluoren-9-yl)anthracene
CID 174477278
4-(11,11-diphenylbenzo[a]fluoren-4-yl)-6-phenanthren-3-yl-2-phenylpyrimidine
CID 155465812

Frequently Asked Questions

What is the IUPAC name of 11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene?
The IUPAC name of 11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene (CID 159765639) is 11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene.
What is the SMILES notation for 11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene?
The canonical SMILES for 11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc4c(-c5ccc6ccc7cccc8ccc5c6c78)cccc4c32)cc1.
What is the InChIKey of 11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene?
The InChIKey is AGPJXDKDERIBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28/c1-3-13-32(14-4-1)45(33-15-5-2-6-16-33)41-20-8-7-17-37(41)40-28-27-36-34(18-10-19-39(36)44(40)45)35-25-23-31-22-21-29-11-9-12-30-24-26-38(35)43(31)42(29)30/h1-28H.
What are the key properties of 11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene?
11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene has a molecular weight of 568.72 g/mol, XLogP of 11.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene is sourced from PubChem (CID 159765639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).