1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline

C45H32N2 — CID 58881218

IUPAC1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
SMILESCC1(C)c2cc(-c3cccc(-c4nccc5ccccc45)c3)ccc2-c2ccc(-c3cccc(-c4nccc5ccccc45)c3)cc21
InChIInChI=1S/C45H32N2/c1-45(2)41-27-33(31-11-7-13-35(25-31)43-37-15-5-3-9-29(37)21-23-46-43)17-19-39(41)40-20-18-34(28-42(40)45)32-12-8-14-36(26-32)44-38-16-6-4-10-30(38)22-24-47-44/h3-28H,1-2H3
InChIKeyUQHLWTDRNZWVOG-UHFFFAOYSA-N
MW600.77 g/mol
LogP11.76
Rot. Bonds4

About 1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline

1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline (PubChem CID 58881218) has the molecular formula C45H32N2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
PubChem CID58881218
Molecular FormulaC45H32N2
Molecular Weight600.77 g/mol
Exact Mass600.26
IUPAC Name1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
SMILESCC1(C)c2cc(-c3cccc(-c4nccc5ccccc45)c3)ccc2-c2ccc(-c3cccc(-c4nccc5ccccc45)c3)cc21
InChIInChI=1S/C45H32N2/c1-45(2)41-27-33(31-11-7-13-35(25-31)43-37-15-5-3-9-29(37)21-23-46-43)17-19-39(41)40-20-18-34(28-42(40)45)32-12-8-14-36(26-32)44-38-16-6-4-10-30(38)22-24-47-44/h3-28H,1-2H3
InChIKeyUQHLWTDRNZWVOG-UHFFFAOYSA-N
XLogP11.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
CID 53488142
1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
CID 122427216
9,9-dimethyl-2-(3-naphthalen-1-ylphenyl)-7-[4-[4-[4-(3-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]fluorene
CID 58881002
1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline
CID 59195043
2,7-bis[9,9-dimethyl-7-[3-(4-naphthalen-1-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluorene
CID 58881057
9-[3-[9,9-dimethyl-7-(3-phenanthren-9-ylphenyl)fluoren-2-yl]phenyl]phenanthrene
CID 58881017
9,9-dimethyl-2-naphthalen-2-yl-7-(3-naphthalen-1-ylphenyl)fluorene
CID 59217063
9-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]phenanthrene
CID 58569211
4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-5,5-dimethylindeno[1,2-b]pyridine
CID 59747180
1-(9,9-dimethylfluoren-2-yl)-6-propan-2-ylisoquinoline
CID 121282910
2-[9,9-dimethyl-7-(4-naphthalen-1-ylphenyl)fluoren-2-yl]-9,9-dimethyl-7-[4-(4-naphthalen-1-ylphenyl)phenyl]fluorene
CID 123969680
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline?
The IUPAC name of 1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline (CID 58881218) is 1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline is CC1(C)c2cc(-c3cccc(-c4nccc5ccccc45)c3)ccc2-c2ccc(-c3cccc(-c4nccc5ccccc45)c3)cc21.
What is the InChIKey of 1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline?
The InChIKey is UQHLWTDRNZWVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2/c1-45(2)41-27-33(31-11-7-13-35(25-31)43-37-15-5-3-9-29(37)21-23-46-43)17-19-39(41)40-20-18-34(28-42(40)45)32-12-8-14-36(26-32)44-38-16-6-4-10-30(38)22-24-47-44/h3-28H,1-2H3.
What are the key properties of 1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline?
1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline has a molecular weight of 600.77 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 58881218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).