1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran

C148H218N4S2 — CID 157370708

IUPAC1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran
SMILESC1=CC2=S(C1)CCCC2.C1=Cc2ccccc2C1.C1=Cc2ccccc2C1.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)n1ccc2ccccc21.CC(C)C.c1cc2c(s1)CCCC2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)[nH]c1ccccc12.c1cnc2c(c1)CCC2.c1cnc2c(c1)CCC2
InChIInChI=1S/2C13H10.C12H9N.C12H15N.2C9H8.2C8H9N.C8H12S.C8H10S.8C5H12.C4H10.2C2H6/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;2*1-2-5-9-7-3-6-8(9)4-1;2*1-3-7-4-2-6-9-8(7)5-1;1-2-6-9-7-3-5-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8;8*1-5(2,3)4;1-4(2)3;2*1-2/h2*1-8H,9H2;1-8,13H;4-9H,1-3H3;2*1-6H,7H2;2*2,4,6H,1,3,5H2;3,5H,1-2,4,6-7H2;5-6H,1-4H2;8*1-4H3;4H,1-3H3;2*1-2H3
InChIKeyBJSOJNBPOOLTQL-UHFFFAOYSA-N
MW2117.53 g/mol
LogP45.83
Rot. Bonds

About 1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran

1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran (PubChem CID 157370708) has the molecular formula C148H218N4S2 and a molecular weight of 2117.53 g/mol. Its IUPAC name is 1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran.

Molecular Properties

Compound Name1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran
PubChem CID157370708
Molecular FormulaC148H218N4S2
Molecular Weight2117.53 g/mol
Exact Mass2115.66
IUPAC Name1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran
SMILESC1=CC2=S(C1)CCCC2.C1=Cc2ccccc2C1.C1=Cc2ccccc2C1.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)n1ccc2ccccc21.CC(C)C.c1cc2c(s1)CCCC2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)[nH]c1ccccc12.c1cnc2c(c1)CCC2.c1cnc2c(c1)CCC2
InChIInChI=1S/2C13H10.C12H9N.C12H15N.2C9H8.2C8H9N.C8H12S.C8H10S.8C5H12.C4H10.2C2H6/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;2*1-2-5-9-7-3-6-8(9)4-1;2*1-3-7-4-2-6-9-8(7)5-1;1-2-6-9-7-3-5-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8;8*1-5(2,3)4;1-4(2)3;2*1-2/h2*1-8H,9H2;1-8,13H;4-9H,1-3H3;2*1-6H,7H2;2*2,4,6H,1,3,5H2;3,5H,1-2,4,6-7H2;5-6H,1-4H2;8*1-4H3;4H,1-3H3;2*1-2H3
InChIKeyBJSOJNBPOOLTQL-UHFFFAOYSA-N
XLogP45.83
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms154
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002117.53
LogP ≤ 545.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran with MolForge

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Related Compounds

acenaphthylene;benzene;1H-benzimidazole;9H-carbazole;1,2-dihydroacenaphthylene;1,2-dihydrobenzo[cd]indole;2,3-dihydro-1H-benzo[de]isoquinoline;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;dodecakis(2,2-dimethylpropane);ethane;9H-fluorene;1H-indene;1H-isoindole;tris(2-methylpropane);naphthalene;quinoline;tricyclo[5.3.1.03,11]undeca-1(10),3,5,7(11),8-pentaene
CID 167568097
bis(2,3-dihydro-1H-indene);hexakis(2,2-dimethylpropane);tetrakis(1H-indene)
CID 158590082
2,3-dihydro-1H-indene;bis(2,2-dimethylpropane);1H-indene;methane
CID 157086025
9H-carbazole;bis(9H-fluorene)
CID 158703465
anthracene;9,10-dihydrophenanthrene;1,5-dihydro-s-indacene;1,2,3,5,6,7-hexahydro-s-indacene;phenanthrene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 159221292
2,3-dihydro-1H-indene;1H-indene;naphthalene
CID 161039487
2,2-dimethylpropane;1H-indene
CID 91444603
3-tert-butyl-1H-indene;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indene;1-tert-butylindole;2-tert-butyl-1H-indole;7-tert-butyl-1H-indole;ethane;methane
CID 167617258
benzene;1H-indene;naphthalene;1,2,3,4-tetrahydronaphthalene
CID 160913528
11-tert-butylbenzo[b][1]benzazepine;1-tert-butyl-4,5,6,7-tetrahydroindole;9-propan-2-ylcarbazole;1-propan-2-ylpyrrole
CID 159805960
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;anthracene;benzene;cycloheptane;cyclohexane;cyclopentane;9H-fluorene;1H-indene;naphthalene;1,2,3,4-tetrahydronaphthalene
CID 158210787
1H-indene;thieno[3,2-b]thiophene
CID 157394053

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran?
The IUPAC name of 1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran (CID 157370708) is 1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran.
What is the SMILES notation for 1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran?
The canonical SMILES for 1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran is C1=CC2=S(C1)CCCC2.C1=Cc2ccccc2C1.C1=Cc2ccccc2C1.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)n1ccc2ccccc21.CC(C)C.c1cc2c(s1)CCCC2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)[nH]c1ccccc12.c1cnc2c(c1)CCC2.c1cnc2c(c1)CCC2.
What is the InChIKey of 1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran?
The InChIKey is BJSOJNBPOOLTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10.C12H9N.C12H15N.2C9H8.2C8H9N.C8H12S.C8H10S.8C5H12.C4H10.2C2H6/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;2*1-2-5-9-7-3-6-8(9)4-1;2*1-3-7-4-2-6-9-8(7)5-1;1-2-6-9-7-3-5-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8;8*1-5(2,3)4;1-4(2)3;2*1-2/h2*1-8H,9H2;1-8,13H;4-9H,1-3H3;2*1-6H,7H2;2*2,4,6H,1,3,5H2;3,5H,1-2,4,6-7H2;5-6H,1-4H2;8*1-4H3;4H,1-3H3;2*1-2H3.
What are the key properties of 1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran?
1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran has a molecular weight of 2117.53 g/mol, XLogP of 45.83, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylindole;9H-carbazole;bis(6,7-dihydro-5H-cyclopenta[b]pyridine);octakis(2,2-dimethylpropane);ethane;bis(9H-fluorene);bis(1H-indene);2-methylpropane;4,5,6,7-tetrahydro-1-benzothiophene;5,6,7,8-tetrahydro-3H-thieno[1,2-a]thiopyran is sourced from PubChem (CID 157370708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).