1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline

C30H23N — CID 53488142

IUPAC1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4nccc5ccccc45)c3)cc21
InChIInChI=1S/C30H23N/c1-30(2)27-13-6-5-12-25(27)26-15-14-22(19-28(26)30)21-9-7-10-23(18-21)29-24-11-4-3-8-20(24)16-17-31-29/h3-19H,1-2H3
InChIKeyBFFDJKVSUPRWAN-UHFFFAOYSA-N
MW397.52 g/mol
LogP7.88
Rot. Bonds2

About 1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline

1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline (PubChem CID 53488142) has the molecular formula C30H23N and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
PubChem CID53488142
Molecular FormulaC30H23N
Molecular Weight397.52 g/mol
Exact Mass397.18
IUPAC Name1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc(-c4nccc5ccccc45)c3)cc21
InChIInChI=1S/C30H23N/c1-30(2)27-13-6-5-12-25(27)26-15-14-22(19-28(26)30)21-9-7-10-23(18-21)29-24-11-4-3-8-20(24)16-17-31-29/h3-19H,1-2H3
InChIKeyBFFDJKVSUPRWAN-UHFFFAOYSA-N
XLogP7.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
CID 58881218
1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
CID 122427216
1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline
CID 59195043
9,9-dimethyl-2-(3-naphthalen-1-ylphenyl)-7-[4-[4-[4-(3-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]fluorene
CID 58881002
4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5,5-dimethylindeno[1,2-b]pyridine
CID 59747180
2-(9,9-dimethylfluoren-2-yl)-7-[7-[9,9-dimethyl-7-(2-naphthalen-1-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58881021
1-(9,9-dimethylfluoren-2-yl)-6-propan-2-ylisoquinoline
CID 121282910
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
CID 140710683
2,7-bis[9,9-dimethyl-7-[3-(4-naphthalen-1-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluorene
CID 58881057
9,9-dimethyl-2-naphthalen-2-yl-7-(3-naphthalen-1-ylphenyl)fluorene
CID 59217063
1-(9,9-dimethylfluoren-1-yl)isoquinoline
CID 90835059
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;1-(9,9-dimethylfluoren-2-yl)isoquinoline;iridium;bis(3-isoquinolin-1-yl-5,5-dimethylindeno[1,2-c]pyridine);methane
CID 157062639

Frequently Asked Questions

What is the IUPAC name of 1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline?
The IUPAC name of 1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline (CID 53488142) is 1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline.
What is the SMILES notation for 1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline?
The canonical SMILES for 1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4nccc5ccccc45)c3)cc21.
What is the InChIKey of 1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline?
The InChIKey is BFFDJKVSUPRWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N/c1-30(2)27-13-6-5-12-25(27)26-15-14-22(19-28(26)30)21-9-7-10-23(18-21)29-24-11-4-3-8-20(24)16-17-31-29/h3-19H,1-2H3.
What are the key properties of 1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline?
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline has a molecular weight of 397.52 g/mol, XLogP of 7.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline is sourced from PubChem (CID 53488142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).