11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene

C52H36 — CID 160532440

IUPAC11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)-c4ccccc4C5c4ccccc4)c4ccccc34)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C52H36/c1-52(2)47-27-25-36(30-45(47)46-28-33-16-6-7-17-34(33)31-48(46)52)51-41-22-12-10-20-39(41)50(40-21-11-13-23-42(40)51)35-24-26-43-44(29-35)37-18-8-9-19-38(37)49(43)32-14-4-3-5-15-32/h3-31,49H,1-2H3
InChIKeyQNMIIOUHLHIDIM-UHFFFAOYSA-N
MW660.86 g/mol
LogP13.95
Rot. Bonds3

About 11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene

11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene (PubChem CID 160532440) has the molecular formula C52H36 and a molecular weight of 660.86 g/mol. Its IUPAC name is 11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene.

Molecular Properties

Compound Name11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene
PubChem CID160532440
Molecular FormulaC52H36
Molecular Weight660.86 g/mol
Exact Mass660.28
IUPAC Name11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)-c4ccccc4C5c4ccccc4)c4ccccc34)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C52H36/c1-52(2)47-27-25-36(30-45(47)46-28-33-16-6-7-17-34(33)31-48(46)52)51-41-22-12-10-20-39(41)50(40-21-11-13-23-42(40)51)35-24-26-43-44(29-35)37-18-8-9-19-38(37)49(43)32-14-4-3-5-15-32/h3-31,49H,1-2H3
InChIKeyQNMIIOUHLHIDIM-UHFFFAOYSA-N
XLogP13.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.86
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

11,11-dimethyl-3-[10-[4-(9-phenyl-9H-fluoren-3-yl)phenyl]anthracen-9-yl]benzo[b]fluorene
CID 159290426
21,21-dimethyl-17-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 160532441
11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 140724986
11,11-dimethyl-3-[10-[4-(2-phenyl-1H-inden-1-yl)phenyl]anthracen-9-yl]benzo[b]fluorene;21,21-dimethyl-17-[10-[4-(2-phenyl-1H-inden-1-yl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 162113284
11,11-dimethyl-3-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]benzo[b]fluorene
CID 156677070
11,11-dimethyl-3-(10-phenanthren-9-ylanthracen-9-yl)benzo[b]fluorene
CID 140724348
3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene
CID 159143785
11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene
CID 140724201
11,11-dimethyl-3-[4-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 140724676
2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene]
CID 140724755
23,23-dimethyl-19-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 140934962
11,11-dimethyl-3-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[b]fluorene;11,11-dimethyl-3-[3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene;11,11-dimethyl-3-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 159335184

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene?
The IUPAC name of 11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene (CID 160532440) is 11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene.
What is the SMILES notation for 11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene?
The canonical SMILES for 11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene is CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)-c4ccccc4C5c4ccccc4)c4ccccc34)cc2-c2cc3ccccc3cc21.
What is the InChIKey of 11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene?
The InChIKey is QNMIIOUHLHIDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36/c1-52(2)47-27-25-36(30-45(47)46-28-33-16-6-7-17-34(33)31-48(46)52)51-41-22-12-10-20-39(41)50(40-21-11-13-23-42(40)51)35-24-26-43-44(29-35)37-18-8-9-19-38(37)49(43)32-14-4-3-5-15-32/h3-31,49H,1-2H3.
What are the key properties of 11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene?
11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene has a molecular weight of 660.86 g/mol, XLogP of 13.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene is sourced from PubChem (CID 160532440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).