1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline

C44H36FNO — CID 59512916

IUPAC1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline
SMILESCCc1ccc(-c2cc(-c3ccc(CC)cc3)cc(-c3cc(F)cc(-c4nccc5c(-c6ccc(OC)cc6)cccc45)c3)c2)cc1
InChIInChI=1S/C44H36FNO/c1-4-29-9-13-31(14-10-29)34-23-35(32-15-11-30(5-2)12-16-32)25-36(24-34)37-26-38(28-39(45)27-37)44-43-8-6-7-41(42(43)21-22-46-44)33-17-19-40(47-3)20-18-33/h6-28H,4-5H2,1-3H3
InChIKeyUYAGJMHJGBTPBB-UHFFFAOYSA-N
MW613.78 g/mol
LogP11.84
Rot. Bonds8

About 1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline

1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline (PubChem CID 59512916) has the molecular formula C44H36FNO and a molecular weight of 613.78 g/mol. Its IUPAC name is 1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline.

Molecular Properties

Compound Name1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline
PubChem CID59512916
Molecular FormulaC44H36FNO
Molecular Weight613.78 g/mol
Exact Mass613.28
IUPAC Name1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline
SMILESCCc1ccc(-c2cc(-c3ccc(CC)cc3)cc(-c3cc(F)cc(-c4nccc5c(-c6ccc(OC)cc6)cccc45)c3)c2)cc1
InChIInChI=1S/C44H36FNO/c1-4-29-9-13-31(14-10-29)34-23-35(32-15-11-30(5-2)12-16-32)25-36(24-34)37-26-38(28-39(45)27-37)44-43-8-6-7-41(42(43)21-22-46-44)33-17-19-40(47-3)20-18-33/h6-28H,4-5H2,1-3H3
InChIKeyUYAGJMHJGBTPBB-UHFFFAOYSA-N
XLogP11.84
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate
CID 159257334
1,3-difluoro-5-(4-methoxyphenyl)benzene
CID 11499528
1-(4-ethylphenyl)isoquinoline
CID 58184660
4-ethyl-2-fluoro-1-(4-methoxyphenyl)benzene
CID 146522341
ethane;1-(4-ethylphenyl)naphthalene
CID 143262541
1-(4-methoxyphenyl)-5-(4-methylphenyl)naphthalene
CID 142669243
1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene
CID 59391072
[4-(3-fluoro-5-methoxyphenyl)phenyl]methanol
CID 170385205
2-(3,5-diethylphenyl)-6-(4-naphthalen-1-ylphenyl)naphthalene
CID 174141308
2-(4-ethylphenyl)-3-(4-fluorophenyl)benzo[g]quinoxaline;4-[3-(4-methoxyphenyl)benzo[g]quinoxalin-2-yl]phenol
CID 177047062
7-methoxy-1-phenylisoquinoline
CID 86087026
3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 126473838

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline?
The IUPAC name of 1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline (CID 59512916) is 1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline.
What is the SMILES notation for 1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline?
The canonical SMILES for 1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline is CCc1ccc(-c2cc(-c3ccc(CC)cc3)cc(-c3cc(F)cc(-c4nccc5c(-c6ccc(OC)cc6)cccc45)c3)c2)cc1.
What is the InChIKey of 1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline?
The InChIKey is UYAGJMHJGBTPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36FNO/c1-4-29-9-13-31(14-10-29)34-23-35(32-15-11-30(5-2)12-16-32)25-36(24-34)37-26-38(28-39(45)27-37)44-43-8-6-7-41(42(43)21-22-46-44)33-17-19-40(47-3)20-18-33/h6-28H,4-5H2,1-3H3.
What are the key properties of 1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline?
1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline has a molecular weight of 613.78 g/mol, XLogP of 11.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorophenyl]-5-(4-methoxyphenyl)isoquinoline is sourced from PubChem (CID 59512916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).