1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline

C41H42N2 — CID 59342206

IUPAC1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline
SMILESCC(C)(C)c1cccc(-c2nc(C(C)(C)c3cc4ccccc4c(-c4cccc(C(C)(C)C)c4)n3)cc3ccccc23)c1
InChIInChI=1S/C41H42N2/c1-39(2,3)31-19-13-17-29(23-31)37-33-21-11-9-15-27(33)25-35(42-37)41(7,8)36-26-28-16-10-12-22-34(28)38(43-36)30-18-14-20-32(24-30)40(4,5)6/h9-26H,1-8H3
InChIKeyVZIVXXBJGAAHCT-UHFFFAOYSA-N
MW562.80 g/mol
LogP11.04
Rot. Bonds4

About 1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline

1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline (PubChem CID 59342206) has the molecular formula C41H42N2 and a molecular weight of 562.80 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline
PubChem CID59342206
Molecular FormulaC41H42N2
Molecular Weight562.80 g/mol
Exact Mass562.33
IUPAC Name1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline
SMILESCC(C)(C)c1cccc(-c2nc(C(C)(C)c3cc4ccccc4c(-c4cccc(C(C)(C)C)c4)n3)cc3ccccc23)c1
InChIInChI=1S/C41H42N2/c1-39(2,3)31-19-13-17-29(23-31)37-33-21-11-9-15-27(33)25-35(42-37)41(7,8)36-26-28-16-10-12-22-34(28)38(43-36)30-18-14-20-32(24-30)40(4,5)6/h9-26H,1-8H3
InChIKeyVZIVXXBJGAAHCT-UHFFFAOYSA-N
XLogP11.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-bis(3-tert-butylphenyl)benzene
CID 164767999
2-tert-butylchrysene;2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;3-tert-butylpicene
CID 158261275
2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-4-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;1-tert-butyl-4-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
CID 167578783
1-tert-butyl-3-(3-tert-butylphenyl)benzene;ethane
CID 159548907
1-(3-phenylphenyl)-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]isoquinoline
CID 126578973
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
CID 166502136
5,12-bis(3-tert-butylphenyl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479854
1-(3-bromophenyl)-3-methylisoquinoline
CID 170562488
4-(3-tert-butylphenyl)naphthalene-1-carbonitrile
CID 164818799
2,4-bis(3-tert-butylphenyl)-6-methyl-1,3,5-triazine
CID 168805959
4-tert-butyl-2-(3-tert-butylphenyl)aniline
CID 66813837
3-tert-butyl-9-[4-(3-tert-butylphenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole
CID 170669493

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline?
The IUPAC name of 1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline (CID 59342206) is 1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline.
What is the SMILES notation for 1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline?
The canonical SMILES for 1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline is CC(C)(C)c1cccc(-c2nc(C(C)(C)c3cc4ccccc4c(-c4cccc(C(C)(C)C)c4)n3)cc3ccccc23)c1.
What is the InChIKey of 1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline?
The InChIKey is VZIVXXBJGAAHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N2/c1-39(2,3)31-19-13-17-29(23-31)37-33-21-11-9-15-27(33)25-35(42-37)41(7,8)36-26-28-16-10-12-22-34(28)38(43-36)30-18-14-20-32(24-30)40(4,5)6/h9-26H,1-8H3.
What are the key properties of 1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline?
1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline has a molecular weight of 562.80 g/mol, XLogP of 11.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-3-[2-[1-(3-tert-butylphenyl)isoquinolin-3-yl]propan-2-yl]isoquinoline is sourced from PubChem (CID 59342206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).