bis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline

C131H157N9S7 — CID 159112878

IUPACbis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline
SMILESCC(C)c1ccc2c(c1)CCC2.CC(C)c1ccc2c(c1)CNC2.CC(C)c1ccc2cccnc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1cccc2c1CCC2.CC(C)c1cccc2c1CCN2.CC(C)c1cccc2ncsc12.CC(C)c1cccc2scnc12.Cc1nc2cccc(C(C)C)c2s1.Cc1nc2cccc(C(C)C)c2s1
InChIInChI=1S/C12H13N.2C12H16.2C11H13NS.2C11H15N.C11H12S.4C10H11NS/c1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-9(2)11-7-3-5-10-6-4-8-12(10)11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;2*1-7(2)9-5-4-6-10-11(9)13-8(3)12-10;1-8(2)9-3-4-10-6-12-7-11(10)5-9;1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)11-6-12-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9/h3-9H,1-2H3;3,5,7,9H,4,6,8H2,1-2H3;6-9H,3-5H2,1-2H3;2*4-7H,1-3H3;2*3-5,8,12H,6-7H2,1-2H3;3-8H,1-2H3;4*3-7H,1-2H3
InChIKeyKESIEKVKOBAHTO-UHFFFAOYSA-N
MW2082.23 g/mol
LogP40.31
Rot. Bonds12

About bis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline

bis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline (PubChem CID 159112878) has the molecular formula C131H157N9S7 and a molecular weight of 2082.23 g/mol. Its IUPAC name is bis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline.

Molecular Properties

Compound Namebis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline
PubChem CID159112878
Molecular FormulaC131H157N9S7
Molecular Weight2082.23 g/mol
Exact Mass2080.06
IUPAC Namebis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline
SMILESCC(C)c1ccc2c(c1)CCC2.CC(C)c1ccc2c(c1)CNC2.CC(C)c1ccc2cccnc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1cccc2c1CCC2.CC(C)c1cccc2c1CCN2.CC(C)c1cccc2ncsc12.CC(C)c1cccc2scnc12.Cc1nc2cccc(C(C)C)c2s1.Cc1nc2cccc(C(C)C)c2s1
InChIInChI=1S/C12H13N.2C12H16.2C11H13NS.2C11H15N.C11H12S.4C10H11NS/c1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-9(2)11-7-3-5-10-6-4-8-12(10)11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;2*1-7(2)9-5-4-6-10-11(9)13-8(3)12-10;1-8(2)9-3-4-10-6-12-7-11(10)5-9;1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)11-6-12-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9/h3-9H,1-2H3;3,5,7,9H,4,6,8H2,1-2H3;6-9H,3-5H2,1-2H3;2*4-7H,1-3H3;2*3-5,8,12H,6-7H2,1-2H3;3-8H,1-2H3;4*3-7H,1-2H3
InChIKeyKESIEKVKOBAHTO-UHFFFAOYSA-N
XLogP40.31
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002082.23
LogP ≤ 540.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze bis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline with MolForge

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Launch Full Analysis

Related Compounds

4-[5-[6-[5-[4-[5-[6-[5-[7-[5-[4,8-Bis[5-(2-hexyldecyl)thiophen-2-yl]-6-thiophen-2-ylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-6-fluoro-1,2,3-benzothiadiazol-4-yl]selenophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]thiadiazolo[4,5-g]isoquinolin-9-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-9-(4-hexyl-5-methylthiophen-2-yl)thiadiazolo[4,5-g]isoquinoline
CID 162449926
6,18,30-Trithia-9,21-diazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene
CID 58130541
6,18,30-Trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene
CID 58420678
CID 89066349
CID 89066349
2-[4-[12-[4-(2,3-Dihydro-1,3-benzothiazol-2-yl)phenyl]benzo[j]phenanthridin-7-yl]phenyl]-1,3-benzothiazole
CID 117756172
9-[5-[5-(4-Butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-2-(2,5-dimethylphenyl)-5,5,6-triethyl-6-methyl-[1,3]thiazolo[2,3-a]isoquinolin-4-ium
CID 123157663
11-[2'-(7,7-Dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13(18),14,16-octaen-15-yl)spiro[4,4a-dihydrofluorene-9,9'-fluorene]-3-yl]-23-(15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaen-23-yl)-15,15-dimethyl-13-thia-1,8-diazaheptacyclo[14.10.1.02,14.03,12.04,9.020,27.021,26]heptacosa-2(14),3(12),4(9),5,7,10,16,18,20(27),21(26),22,24-dodecaene
CID 123581770
9-[4-[5-(4-butylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]thiophen-2-yl]-5,6,6-triethyl-2-phenyl-5H-[1,3]thiazolo[2,3-a]isoquinolin-4-ium
CID 123586235
9-[3-[4,6-Bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
CID 126632444
9-[3-[4,5-Bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-6-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
CID 126632448
9-[3-[4,7-Bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
CID 126632449
7-[3-(3-Azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl)phenyl]-10-[9-[4-[2-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl]phenyl]carbazol-3-yl]benzo[c]carbazole
CID 130330874

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline?
The IUPAC name of bis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline (CID 159112878) is bis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline.
What is the SMILES notation for bis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline?
The canonical SMILES for bis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline is CC(C)c1ccc2c(c1)CCC2.CC(C)c1ccc2c(c1)CNC2.CC(C)c1ccc2cccnc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1cccc2c1CCC2.CC(C)c1cccc2c1CCN2.CC(C)c1cccc2ncsc12.CC(C)c1cccc2scnc12.Cc1nc2cccc(C(C)C)c2s1.Cc1nc2cccc(C(C)C)c2s1.
What is the InChIKey of bis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline?
The InChIKey is KESIEKVKOBAHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.2C12H16.2C11H13NS.2C11H15N.C11H12S.4C10H11NS/c1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-9(2)11-7-3-5-10-6-4-8-12(10)11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;2*1-7(2)9-5-4-6-10-11(9)13-8(3)12-10;1-8(2)9-3-4-10-6-12-7-11(10)5-9;1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)11-6-12-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9/h3-9H,1-2H3;3,5,7,9H,4,6,8H2,1-2H3;6-9H,3-5H2,1-2H3;2*4-7H,1-3H3;2*3-5,8,12H,6-7H2,1-2H3;3-8H,1-2H3;4*3-7H,1-2H3.
What are the key properties of bis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline?
bis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline has a molecular weight of 2082.23 g/mol, XLogP of 40.31, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-7-propan-2-yl-1,3-benzothiazole);4-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1H-indene;4-propan-2-yl-2,3-dihydro-1H-indole;5-propan-2-yl-2,3-dihydro-1H-isoindole;7-propan-2-ylquinoline is sourced from PubChem (CID 159112878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).