3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline

C29H25NO — CID 167317379

IUPAC3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline
SMILESCC1(C)c2ccccc2C(C)(C)c2c1oc1c(-c3cc4ccccc4cn3)cccc21
InChIInChI=1S/C29H25NO/c1-28(2)22-14-7-8-15-23(22)29(3,4)27-25(28)21-13-9-12-20(26(21)31-27)24-16-18-10-5-6-11-19(18)17-30-24/h5-17H,1-4H3
InChIKeyOHARIVQAOITPLC-UHFFFAOYSA-N
MW403.53 g/mol
LogP7.61
Rot. Bonds1

About 3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline

3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline (PubChem CID 167317379) has the molecular formula C29H25NO and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline.

Molecular Properties

Compound Name3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline
PubChem CID167317379
Molecular FormulaC29H25NO
Molecular Weight403.53 g/mol
Exact Mass403.19
IUPAC Name3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline
SMILESCC1(C)c2ccccc2C(C)(C)c2c1oc1c(-c3cc4ccccc4cn3)cccc21
InChIInChI=1S/C29H25NO/c1-28(2)22-14-7-8-15-23(22)29(3,4)27-25(28)21-13-9-12-20(26(21)31-27)24-16-18-10-5-6-11-19(18)17-30-24/h5-17H,1-4H3
InChIKeyOHARIVQAOITPLC-UHFFFAOYSA-N
XLogP7.61
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(10,10-dimethylindeno[1,2-b][1]benzofuran-4-yl)isoquinoline
CID 168815665
3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline
CID 176787855
5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 139567453
5-methyl-4-(1-methylnaphthalen-2-yl)-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 176779290
3-[6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidin-4-yl]isoquinoline
CID 156575031
3-isoquinolin-3-yl-1-methylisoquinoline
CID 145217265
10,10-dimethyl-6-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]indeno[1,2-b][1]benzofuran
CID 144856944
8-[4-(10,10-dimethylindeno[1,2-b][1]benzofuran-6-yl)phenyl]quinoline
CID 129254585
5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine
CID 155785024
5,5-dimethyl-3-[4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]indeno[1,2-c]pyridine
CID 118650889
2-[4-(4-isoquinolin-3-yldibenzofuran-2-yl)-1-methylbenzimidazol-2-yl]phenol
CID 171420101
2-[4-(4-isoquinolin-3-yldibenzofuran-2-yl)-1-methylimidazol-2-yl]phenol
CID 171420164

Frequently Asked Questions

What is the IUPAC name of 3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline?
The IUPAC name of 3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline (CID 167317379) is 3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline.
What is the SMILES notation for 3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline?
The canonical SMILES for 3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline is CC1(C)c2ccccc2C(C)(C)c2c1oc1c(-c3cc4ccccc4cn3)cccc21.
What is the InChIKey of 3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline?
The InChIKey is OHARIVQAOITPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO/c1-28(2)22-14-7-8-15-23(22)29(3,4)27-25(28)21-13-9-12-20(26(21)31-27)24-16-18-10-5-6-11-19(18)17-30-24/h5-17H,1-4H3.
What are the key properties of 3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline?
3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline has a molecular weight of 403.53 g/mol, XLogP of 7.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline is sourced from PubChem (CID 167317379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).