3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene

C51H34 — CID 58569543

IUPAC3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3)ccc2-c2ccc(-c3cc4ccccc4c4ccccc34)cc21
InChIInChI=1S/C51H34/c1-51(2)48-29-32(31-12-9-13-33(27-31)37-25-26-46-40-17-7-6-16-39(40)45-20-10-19-44(37)50(45)46)21-23-42(48)43-24-22-35(30-49(43)51)47-28-34-11-3-4-14-36(34)38-15-5-8-18-41(38)47/h3-30H,1-2H3
InChIKeyTXHHEWFPQBRWEY-UHFFFAOYSA-N
MW646.83 g/mol
LogP14.10
Rot. Bonds3

About 3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene

3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene (PubChem CID 58569543) has the molecular formula C51H34 and a molecular weight of 646.83 g/mol. Its IUPAC name is 3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene.

Molecular Properties

Compound Name3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene
PubChem CID58569543
Molecular FormulaC51H34
Molecular Weight646.83 g/mol
Exact Mass646.27
IUPAC Name3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3)ccc2-c2ccc(-c3cc4ccccc4c4ccccc34)cc21
InChIInChI=1S/C51H34/c1-51(2)48-29-32(31-12-9-13-33(27-31)37-25-26-46-40-17-7-6-16-39(40)45-20-10-19-44(37)50(45)46)21-23-42(48)43-24-22-35(30-49(43)51)47-28-34-11-3-4-14-36(34)38-15-5-8-18-41(38)47/h3-30H,1-2H3
InChIKeyTXHHEWFPQBRWEY-UHFFFAOYSA-N
XLogP14.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 514.10
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-[5-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]fluoranthene
CID 58569600
9-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]phenanthrene
CID 58569211
9-[3-[9,9-dimethyl-7-(3-phenanthren-9-ylphenyl)fluoren-2-yl]phenyl]phenanthrene
CID 58881017
9-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)-5-phenylphenyl]phenanthrene
CID 58569124
3-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]fluoranthene
CID 58569433
9-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene
CID 58883838
7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 58569418
3-[4-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-1-yl]fluoranthene
CID 58569073
3-[4-[7-[9,9-dimethyl-7-[4-(4-naphthalen-1-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]fluoranthene
CID 123377158
12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 58569298
3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]fluoranthene
CID 58569056
3-[3-(9,9-dimethylfluoren-2-yl)-5-fluoranthen-3-ylphenyl]fluoranthene
CID 166019404

Frequently Asked Questions

What is the IUPAC name of 3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene?
The IUPAC name of 3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene (CID 58569543) is 3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene.
What is the SMILES notation for 3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene?
The canonical SMILES for 3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene is CC1(C)c2cc(-c3cccc(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3)ccc2-c2ccc(-c3cc4ccccc4c4ccccc34)cc21.
What is the InChIKey of 3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene?
The InChIKey is TXHHEWFPQBRWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34/c1-51(2)48-29-32(31-12-9-13-33(27-31)37-25-26-46-40-17-7-6-16-39(40)45-20-10-19-44(37)50(45)46)21-23-42(48)43-24-22-35(30-49(43)51)47-28-34-11-3-4-14-36(34)38-15-5-8-18-41(38)47/h3-30H,1-2H3.
What are the key properties of 3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene?
3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene has a molecular weight of 646.83 g/mol, XLogP of 14.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene is sourced from PubChem (CID 58569543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).