3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene

C43H28 — CID 166034552

IUPAC3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc4cc(-c5cc6ccccc6c6ccccc56)ccc4c32)cc1
InChIInChI=1S/C43H28/c1-3-14-32(15-4-1)43(33-16-5-2-6-17-33)41-22-12-11-21-38(41)39-26-24-30-27-31(23-25-35(30)42(39)43)40-28-29-13-7-8-18-34(29)36-19-9-10-20-37(36)40/h1-28H
InChIKeyMVUCWLRJMGYVDZ-UHFFFAOYSA-N
MW544.70 g/mol
LogP11.18
Rot. Bonds3

About 3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene

3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene (PubChem CID 166034552) has the molecular formula C43H28 and a molecular weight of 544.70 g/mol. Its IUPAC name is 3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene.

Molecular Properties

Compound Name3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene
PubChem CID166034552
Molecular FormulaC43H28
Molecular Weight544.70 g/mol
Exact Mass544.22
IUPAC Name3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc4cc(-c5cc6ccccc6c6ccccc56)ccc4c32)cc1
InChIInChI=1S/C43H28/c1-3-14-32(15-4-1)43(33-16-5-2-6-17-33)41-22-12-11-21-38(41)39-26-24-30-27-31(23-25-35(30)42(39)43)40-28-29-13-7-8-18-34(29)36-19-9-10-20-37(36)40/h1-28H
InChIKeyMVUCWLRJMGYVDZ-UHFFFAOYSA-N
XLogP11.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 511.18
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-(3,5-dinaphthalen-2-ylphenyl)-11,11-diphenylbenzo[a]fluorene
CID 166034195
2-[4-(11,11-diphenylbenzo[a]fluoren-3-yl)naphthalen-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155465377
2-[4-[4-(11,11-diphenylbenzo[a]fluoren-3-yl)naphthalen-1-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 155465924
2-(11,11-diphenylbenzo[a]fluoren-3-yl)-4,6-dinaphthalen-1-ylpyrimidine
CID 155465679
7'-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]
CID 140962324
9-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]phenanthrene
CID 123590616
2-[4-(11,11-diphenylbenzo[a]fluoren-3-yl)phenyl]-3-phenylbenzo[f]quinoxaline;2-[4-(11,11-diphenylbenzo[a]fluoren-3-yl)phenyl]-3-phenylquinoxaline
CID 157197876
2-(11,11-diphenylbenzo[a]fluoren-3-yl)-4-naphthalen-1-yl-6-phenylpyrimidine
CID 155465809
3-(6-naphthalen-2-ylnaphthalen-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
CID 166034437
3-[6-(11,11-diphenylbenzo[a]fluoren-3-yl)naphthalen-2-yl]-9-phenylcarbazole
CID 166034115
2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine
CID 155465811
20'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]
CID 140962197

Frequently Asked Questions

What is the IUPAC name of 3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene?
The IUPAC name of 3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene (CID 166034552) is 3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene.
What is the SMILES notation for 3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene?
The canonical SMILES for 3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc4cc(-c5cc6ccccc6c6ccccc56)ccc4c32)cc1.
What is the InChIKey of 3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene?
The InChIKey is MVUCWLRJMGYVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28/c1-3-14-32(15-4-1)43(33-16-5-2-6-17-33)41-22-12-11-21-38(41)39-26-24-30-27-31(23-25-35(30)42(39)43)40-28-29-13-7-8-18-34(29)36-19-9-10-20-37(36)40/h1-28H.
What are the key properties of 3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene?
3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene has a molecular weight of 544.70 g/mol, XLogP of 11.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene is sourced from PubChem (CID 166034552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).