5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline

C86H105N5O2 — CID 159185490

IUPAC5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
SMILESCC(C)(C)c1ccc2c(c1)C=CC2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1cccc2c1C=CC2.CC(C)(C)c1cccc2cccnc12
InChIInChI=1S/2C13H15N.2C13H16.C12H15N.C11H14N2.C11H14O2/c1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-13(2,3)12-9-5-7-10-6-4-8-11(10)12;1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h2*4-9H,1-3H3;4-5,7-9H,6H2,1-3H3;4,6-9H,5H2,1-3H3;4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-6H,7H2,1-3H3
InChIKeyKNKYLYSHWHLXLS-UHFFFAOYSA-N
MW1240.82 g/mol
LogP23.21
Rot. Bonds

About 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline

5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline (PubChem CID 159185490) has the molecular formula C86H105N5O2 and a molecular weight of 1240.82 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
PubChem CID159185490
Molecular FormulaC86H105N5O2
Molecular Weight1240.82 g/mol
Exact Mass1239.83
IUPAC Name5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
SMILESCC(C)(C)c1ccc2c(c1)C=CC2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1cccc2c1C=CC2.CC(C)(C)c1cccc2cccnc12
InChIInChI=1S/2C13H15N.2C13H16.C12H15N.C11H14N2.C11H14O2/c1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-13(2,3)12-9-5-7-10-6-4-8-11(10)12;1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h2*4-9H,1-3H3;4-5,7-9H,6H2,1-3H3;4,6-9H,5H2,1-3H3;4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-6H,7H2,1-3H3
InChIKeyKNKYLYSHWHLXLS-UHFFFAOYSA-N
XLogP23.21
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001240.82
LogP ≤ 523.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline with MolForge

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Launch Full Analysis

Related Compounds

3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole
CID 22978132
6-(3,4-dimethoxyphenyl)-N-(1H-indazol-4-yl)quinolin-4-amine
CID 86766647
Lomonitinib
CID 171775678
12-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2(10),3(7),4,8,11,13,15(19)-octaene
CID 155151638
3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline
CID 176845512
6-[3-(3,4-dimethoxyphenyl)-1H-pyrazolo[4,3-c]quinolin-1-yl]-1,2,3,4-tetrahydroisoquinoline
CID 171775656
5-[3-(3,4-dimethoxyphenyl)-1H-pyrazolo[4,3-c]quinolin-1-yl]-2,3-dihydro-1H-isoindole
CID 171775666
11-(1,3-Benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene
CID 139218601
8-{[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
CID 25285421
3-pyridin-4-yl-1H-[1,3]benzodioxolo[5,6-g]indazole
CID 21535724
6-(1,3-benzodioxol-5-yl)-4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline
CID 21992830
3-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole
CID 91123646

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline (CID 159185490) is 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline is CC(C)(C)c1ccc2c(c1)C=CC2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1cccc2c1C=CC2.CC(C)(C)c1cccc2cccnc12.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline?
The InChIKey is KNKYLYSHWHLXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15N.2C13H16.C12H15N.C11H14N2.C11H14O2/c1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-13(2,3)12-9-5-7-10-6-4-8-11(10)12;1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h2*4-9H,1-3H3;4-5,7-9H,6H2,1-3H3;4,6-9H,5H2,1-3H3;4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-6H,7H2,1-3H3.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline?
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline has a molecular weight of 1240.82 g/mol, XLogP of 23.21, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline is sourced from PubChem (CID 159185490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).