3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline

C42H29N3 — CID 171459786

IUPAC3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline
SMILESCC1(C)c2ccccc2-c2cccc(-c3cc(-c4cnc5c(ccc6cccnc65)c4)cc(-c4cccc5cccnc45)c3)c21
InChIInChI=1S/C42H29N3/c1-42(2)37-16-4-3-12-35(37)36-15-6-13-33(38(36)42)30-22-29(23-31(24-30)34-14-5-9-26-10-7-19-43-39(26)34)32-21-28-18-17-27-11-8-20-44-40(27)41(28)45-25-32/h3-25H,1-2H3
InChIKeyXLVWLEVWSGSGLX-UHFFFAOYSA-N
MW575.72 g/mol
LogP10.64
Rot. Bonds3

About 3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline

3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline (PubChem CID 171459786) has the molecular formula C42H29N3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline
PubChem CID171459786
Molecular FormulaC42H29N3
Molecular Weight575.72 g/mol
Exact Mass575.24
IUPAC Name3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline
SMILESCC1(C)c2ccccc2-c2cccc(-c3cc(-c4cnc5c(ccc6cccnc65)c4)cc(-c4cccc5cccnc45)c3)c21
InChIInChI=1S/C42H29N3/c1-42(2)37-16-4-3-12-35(37)36-15-6-13-33(38(36)42)30-22-29(23-31(24-30)34-14-5-9-26-10-7-19-43-39(26)34)32-21-28-18-17-27-11-8-20-44-40(27)41(28)45-25-32/h3-25H,1-2H3
InChIKeyXLVWLEVWSGSGLX-UHFFFAOYSA-N
XLogP10.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chrysen-6-yl-5-quinolin-8-ylphenyl)-1,10-phenanthroline
CID 171459902
8-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]quinoline
CID 126544539
3-[6-[3-(4-phenylphenyl)-5-quinolin-8-ylphenyl]-3-pyridinyl]-1,10-phenanthroline
CID 171459977
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
11,11-dimethyl-10-[4-[4-(1,10-phenanthrolin-3-yl)naphthalen-1-yl]phenyl]indeno[1,2-b]quinoline
CID 139567205
3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene
CID 123769360
3-[2-(3-phenanthren-3-ylphenyl)-6-quinolin-8-yl-4-pyridinyl]-1,10-phenanthroline
CID 171460024
2-(11,11-dimethylbenzo[h]fluoren-1-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylfluoren-1-yl)-4,6-bis(4-naphthalen-2-ylphenyl)pyrimidine;2-(9,9-dimethylfluoren-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine;8-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]quinoline
CID 158193977
10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 139567193
8-(3-quinolin-8-ylphenyl)quinoline
CID 90955641
8-[4-[9,9-dimethyl-3-(4-quinolin-8-ylphenyl)fluoren-4-yl]phenyl]quinoline
CID 155765153
8-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]quinoline
CID 167177391

Frequently Asked Questions

What is the IUPAC name of 3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline?
The IUPAC name of 3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline (CID 171459786) is 3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline is CC1(C)c2ccccc2-c2cccc(-c3cc(-c4cnc5c(ccc6cccnc65)c4)cc(-c4cccc5cccnc45)c3)c21.
What is the InChIKey of 3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline?
The InChIKey is XLVWLEVWSGSGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3/c1-42(2)37-16-4-3-12-35(37)36-15-6-13-33(38(36)42)30-22-29(23-31(24-30)34-14-5-9-26-10-7-19-43-39(26)34)32-21-28-18-17-27-11-8-20-44-40(27)41(28)45-25-32/h3-25H,1-2H3.
What are the key properties of 3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline?
3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline has a molecular weight of 575.72 g/mol, XLogP of 10.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(9,9-dimethylfluoren-1-yl)-5-quinolin-8-ylphenyl]-1,10-phenanthroline is sourced from PubChem (CID 171459786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).