1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline

C67H51N — CID 140595206

IUPAC1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline
SMILESCc1c(-c2ccccc2)cc(-c2cc(-c3cc(-c4ccccc4)c(C)c(-c4ccccc4)c3)c(C)c(-c3cccc(-c4cccc(-c5nccc6ccccc56)c4)c3)c2C)cc1-c1ccccc1
InChIInChI=1S/C67H51N/c1-44-60(48-21-9-5-10-22-48)39-57(40-61(44)49-23-11-6-12-24-49)64-43-65(58-41-62(50-25-13-7-14-26-50)45(2)63(42-58)51-27-15-8-16-28-51)47(4)66(46(64)3)55-32-19-30-53(37-55)54-31-20-33-56(38-54)67-59-34-18-17-29-52(59)35-36-68-67/h5-43H,1-4H3
InChIKeyGBFZNYTUEZPMHI-UHFFFAOYSA-N
MW870.15 g/mol
LogP18.47
Rot. Bonds9

About 1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline

1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline (PubChem CID 140595206) has the molecular formula C67H51N and a molecular weight of 870.15 g/mol. Its IUPAC name is 1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline
PubChem CID140595206
Molecular FormulaC67H51N
Molecular Weight870.15 g/mol
Exact Mass869.40
IUPAC Name1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline
SMILESCc1c(-c2ccccc2)cc(-c2cc(-c3cc(-c4ccccc4)c(C)c(-c4ccccc4)c3)c(C)c(-c3cccc(-c4cccc(-c5nccc6ccccc56)c4)c3)c2C)cc1-c1ccccc1
InChIInChI=1S/C67H51N/c1-44-60(48-21-9-5-10-22-48)39-57(40-61(44)49-23-11-6-12-24-49)64-43-65(58-41-62(50-25-13-7-14-26-50)45(2)63(42-58)51-27-15-8-16-28-51)47(4)66(46(64)3)55-32-19-30-53(37-55)54-31-20-33-56(38-54)67-59-34-18-17-29-52(59)35-36-68-67/h5-43H,1-4H3
InChIKeyGBFZNYTUEZPMHI-UHFFFAOYSA-N
XLogP18.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.15
LogP ≤ 518.47
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-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline
CID 140786241
CID 22917034
CID 22917034
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
CID 166502136
1-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)phenyl]isoquinoline
CID 153458153
carbanide;iridium;1-phenylisoquinoline
CID 166502152
1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786417
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582323
29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene
CID 171043591
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
CID 53488142
1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline
CID 140678792
9-[3-[3-(3-isoquinolin-1-ylphenyl)phenyl]-5-phenylphenyl]carbazole
CID 140587089

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline?
The IUPAC name of 1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline (CID 140595206) is 1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline.
What is the SMILES notation for 1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline?
The canonical SMILES for 1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline is Cc1c(-c2ccccc2)cc(-c2cc(-c3cc(-c4ccccc4)c(C)c(-c4ccccc4)c3)c(C)c(-c3cccc(-c4cccc(-c5nccc6ccccc56)c4)c3)c2C)cc1-c1ccccc1.
What is the InChIKey of 1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline?
The InChIKey is GBFZNYTUEZPMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H51N/c1-44-60(48-21-9-5-10-22-48)39-57(40-61(44)49-23-11-6-12-24-49)64-43-65(58-41-62(50-25-13-7-14-26-50)45(2)63(42-58)51-27-15-8-16-28-51)47(4)66(46(64)3)55-32-19-30-53(37-55)54-31-20-33-56(38-54)67-59-34-18-17-29-52(59)35-36-68-67/h5-43H,1-4H3.
What are the key properties of 1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline?
1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline has a molecular weight of 870.15 g/mol, XLogP of 18.47, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2,6-dimethyl-3,5-bis(4-methyl-3,5-diphenylphenyl)phenyl]phenyl]phenyl]isoquinoline is sourced from PubChem (CID 140595206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).