1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline

C39H49N — CID 140941449

IUPAC1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ncc(C)c4ccccc34)cc21
InChIInChI=1S/C39H49N/c1-4-6-8-10-12-18-26-39(27-19-13-11-9-7-5-2)36-23-17-16-21-33(36)34-25-24-31(28-37(34)39)38-35-22-15-14-20-32(35)30(3)29-40-38/h14-17,20-25,28-29H,4-13,18-19,26-27H2,1-3H3
InChIKeyPDGKXLOLBYGGMG-UHFFFAOYSA-N
MW531.83 g/mol
LogP11.98
Rot. Bonds15

About 1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline

1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline (PubChem CID 140941449) has the molecular formula C39H49N and a molecular weight of 531.83 g/mol. Its IUPAC name is 1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline.

Molecular Properties

Compound Name1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline
PubChem CID140941449
Molecular FormulaC39H49N
Molecular Weight531.83 g/mol
Exact Mass531.39
IUPAC Name1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ncc(C)c4ccccc34)cc21
InChIInChI=1S/C39H49N/c1-4-6-8-10-12-18-26-39(27-19-13-11-9-7-5-2)36-23-17-16-21-33(36)34-25-24-31(28-37(34)39)38-35-22-15-14-20-32(35)30(3)29-40-38/h14-17,20-25,28-29H,4-13,18-19,26-27H2,1-3H3
InChIKeyPDGKXLOLBYGGMG-UHFFFAOYSA-N
XLogP11.98
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.83
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[9,9-dimethyl-7-(4-methylnaphthalen-1-yl)fluoren-2-yl]-7-[4-[7-[7-[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dioctylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dioctylfluorene
CID 169036311
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine
CID 59188383
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
9-(9,9-dihexylfluoren-2-yl)anthracene
CID 71619170
5-bromo-2-(9,9-dioctylfluoren-2-yl)pyridine
CID 122679738
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene
CID 101066169
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline?
The IUPAC name of 1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline (CID 140941449) is 1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline.
What is the SMILES notation for 1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline?
The canonical SMILES for 1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ncc(C)c4ccccc34)cc21.
What is the InChIKey of 1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline?
The InChIKey is PDGKXLOLBYGGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N/c1-4-6-8-10-12-18-26-39(27-19-13-11-9-7-5-2)36-23-17-16-21-33(36)34-25-24-31(28-37(34)39)38-35-22-15-14-20-32(35)30(3)29-40-38/h14-17,20-25,28-29H,4-13,18-19,26-27H2,1-3H3.
What are the key properties of 1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline?
1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline has a molecular weight of 531.83 g/mol, XLogP of 11.98, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline is sourced from PubChem (CID 140941449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).