7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene

C47H32 — CID 58535895

IUPAC7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(ccc6ccccc65)c4)c4c3ccc3ccccc34)cc21
InChIInChI=1S/C47H32/c1-47(2)42-18-10-9-15-37(42)38-25-23-33(28-43(38)47)44-39-16-7-8-17-40(39)45(46-36-14-6-4-12-30(36)21-26-41(44)46)32-22-24-35-31(27-32)20-19-29-11-3-5-13-34(29)35/h3-28H,1-2H3
InChIKeyMTBYZSIWNHHHBO-UHFFFAOYSA-N
MW596.77 g/mol
LogP13.09
Rot. Bonds2

About 7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene

7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene (PubChem CID 58535895) has the molecular formula C47H32 and a molecular weight of 596.77 g/mol. Its IUPAC name is 7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene.

Molecular Properties

Compound Name7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene
PubChem CID58535895
Molecular FormulaC47H32
Molecular Weight596.77 g/mol
Exact Mass596.25
IUPAC Name7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(ccc6ccccc65)c4)c4c3ccc3ccccc34)cc21
InChIInChI=1S/C47H32/c1-47(2)42-18-10-9-15-37(42)38-25-23-33(28-43(38)47)44-39-16-7-8-17-40(39)45(46-36-14-6-4-12-30(36)21-26-41(44)46)32-22-24-35-31(27-32)20-19-29-11-3-5-13-34(29)35/h3-28H,1-2H3
InChIKeyMTBYZSIWNHHHBO-UHFFFAOYSA-N
XLogP13.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-3-ylbenzo[a]anthracene;7-phenanthren-2-yl-12-phenanthren-3-ylbenzo[a]anthracene;12-phenanthren-3-yl-7-phenanthren-9-ylbenzo[a]anthracene
CID 158903518
9-(9,9-dimethylfluoren-2-yl)-10-(10-naphthalen-2-ylanthracen-9-yl)anthracene
CID 20822332
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-naphthalen-2-ylanthracene
CID 20822253
9,10-bis(9,9-dimethylfluoren-2-yl)-2-(10-phenylanthracen-9-yl)anthracene;9,10-dinaphthalen-2-yl-2-(10-naphthalen-1-ylanthracen-9-yl)anthracene;9,10-dinaphthalen-2-yl-2-(10-phenylanthracen-9-yl)anthracene;12-naphthalen-2-yl-7-(4-naphthalen-2-ylphenyl)benzo[a]anthracene
CID 159327894
9-(9,9-dimethylfluoren-2-yl)-10-[10-[7-[9,9-dimethyl-7-(10-naphthalen-2-ylanthracen-9-yl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]anthracen-9-yl]anthracene
CID 20822351
3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene
CID 123737415
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
CID 140710683
10-anthracen-9-yl-9-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-ylanthracene
CID 59196658
3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9-naphthalen-1-ylphenanthrene
CID 140942184
9-(9,9-dimethylfluoren-2-yl)-10-[7-[10-(9,9-dimethylfluoren-2-yl)-4-phenylanthracen-9-yl]-9,9-dimethylfluoren-2-yl]-1-phenylanthracene
CID 20822392
9-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-10-phenylanthracene
CID 123170824
11,11-dimethyl-3-(10-phenanthren-2-ylanthracen-9-yl)benzo[b]fluorene
CID 140724201

Frequently Asked Questions

What is the IUPAC name of 7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene?
The IUPAC name of 7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene (CID 58535895) is 7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene.
What is the SMILES notation for 7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene?
The canonical SMILES for 7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(ccc6ccccc65)c4)c4c3ccc3ccccc34)cc21.
What is the InChIKey of 7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene?
The InChIKey is MTBYZSIWNHHHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32/c1-47(2)42-18-10-9-15-37(42)38-25-23-33(28-43(38)47)44-39-16-7-8-17-40(39)45(46-36-14-6-4-12-30(36)21-26-41(44)46)32-22-24-35-31(27-32)20-19-29-11-3-5-13-34(29)35/h3-28H,1-2H3.
What are the key properties of 7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene?
7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene has a molecular weight of 596.77 g/mol, XLogP of 13.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(9,9-dimethylfluoren-2-yl)-12-phenanthren-2-ylbenzo[a]anthracene is sourced from PubChem (CID 58535895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).