1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline

C41H53N — CID 130399679

IUPAC1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3nccc4ccccc34)cc2C1(C)C
InChIInChI=1S/C41H53N/c1-5-7-9-11-13-19-28-41(29-20-14-12-10-8-6-2)37-24-18-17-23-35(37)36-26-25-33(31-38(36)40(41,3)4)39-34-22-16-15-21-32(34)27-30-42-39/h15-18,21-27,30-31H,5-14,19-20,28-29H2,1-4H3
InChIKeyHTCYWYKNRMJUOF-UHFFFAOYSA-N
MW559.88 g/mol
LogP12.60
Rot. Bonds15

About 1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline

1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline (PubChem CID 130399679) has the molecular formula C41H53N and a molecular weight of 559.88 g/mol. Its IUPAC name is 1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline.

Molecular Properties

Compound Name1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline
PubChem CID130399679
Molecular FormulaC41H53N
Molecular Weight559.88 g/mol
Exact Mass559.42
IUPAC Name1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3nccc4ccccc34)cc2C1(C)C
InChIInChI=1S/C41H53N/c1-5-7-9-11-13-19-28-41(29-20-14-12-10-8-6-2)37-24-18-17-23-35(37)36-26-25-33(31-38(36)40(41,3)4)39-34-22-16-15-21-32(34)27-30-42-39/h15-18,21-27,30-31H,5-14,19-20,28-29H2,1-4H3
InChIKeyHTCYWYKNRMJUOF-UHFFFAOYSA-N
XLogP12.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.88
LogP ≤ 512.60
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

1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
CID 53488142
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-(9,9-dioctylfluoren-2-yl)-4-methylisoquinoline
CID 140941449
9-(9,9-dihexylfluoren-2-yl)anthracene
CID 71619170
1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline
CID 59195043
2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine
CID 59188383
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]phenyl]isoquinoline
CID 59512966
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
1-(9,9-dimethylfluoren-2-yl)-6-propan-2-ylisoquinoline
CID 121282910
1-(9,9-dimethylfluoren-1-yl)isoquinoline
CID 90835059

Frequently Asked Questions

What is the IUPAC name of 1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline?
The IUPAC name of 1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline (CID 130399679) is 1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline.
What is the SMILES notation for 1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline?
The canonical SMILES for 1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3nccc4ccccc34)cc2C1(C)C.
What is the InChIKey of 1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline?
The InChIKey is HTCYWYKNRMJUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N/c1-5-7-9-11-13-19-28-41(29-20-14-12-10-8-6-2)37-24-18-17-23-35(37)36-26-25-33(31-38(36)40(41,3)4)39-34-22-16-15-21-32(34)27-30-42-39/h15-18,21-27,30-31H,5-14,19-20,28-29H2,1-4H3.
What are the key properties of 1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline?
1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline has a molecular weight of 559.88 g/mol, XLogP of 12.60, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline is sourced from PubChem (CID 130399679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).