9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate

C212H227N17O4S3 — CID 158044872

IUPAC9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate
SMILESCC(C)(C)N1Cc2ccccc2C1.CC(C)(C)N1c2ccccc2Oc2ccccc21.CC(C)(C)N1c2ccccc2Sc2ccccc21.CC(C)(C)c1c2ccccc2nc2ccccc12.CC(C)(C)c1cc(-c2ccccc2)nc2ccccc12.CC(C)(C)c1cc(-c2ccccn2)c2ccc3c(c2n1)CCO3.CC(C)(C)c1cc(-c2ccccn2)c2ccccc2n1.CC(C)(C)c1cc(-c2cscn2)nc2ccccc12.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1nc(-c2ccccn2)nc2ccsc12.CC(C)(C)c1nc2ccccc2nc1-c1ccccc1.CC(C)(C)n1c2ccccc2c2ccccc21.CCOC(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C20H20N2O.C19H19N.2C18H18N2.C17H17N.C16H16N2S.C16H17NO.C16H17NS.C16H17N.C16H18.C15H15N3S.C13H18O2.C12H17N/c1-20(2,3)18-12-15(16-6-4-5-10-21-16)13-7-8-17-14(9-11-23-17)19(13)22-18;1-19(2,3)16-13-18(14-9-5-4-6-10-14)20-17-12-8-7-11-15(16)17;1-18(2,3)17-12-14(15-9-6-7-11-19-15)13-8-4-5-10-16(13)20-17;1-18(2,3)17-16(13-9-5-4-6-10-13)19-14-11-7-8-12-15(14)20-17;1-17(2,3)16-12-8-4-6-10-14(12)18-15-11-7-5-9-13(15)16;1-16(2,3)12-8-14(15-9-19-10-17-15)18-13-7-5-4-6-11(12)13;2*1-16(2,3)17-12-8-4-6-10-14(12)18-15-11-7-5-9-13(15)17;1-16(2,3)17-14-10-6-4-8-12(14)13-9-5-7-11-15(13)17;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-15(2,3)13-12-10(7-9-19-12)17-14(18-13)11-6-4-5-8-16-11;1-5-15-12(14)10-8-6-7-9-11(10)13(2,3)4;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13/h4-8,10,12H,9,11H2,1-3H3;4-13H,1-3H3;2*4-12H,1-3H3;4-11H,1-3H3;4-10H,1-3H3;2*4-11H,1-3H3;4-11H,1-3H3;4-12H,1-3H3;4-9H,1-3H3;6-9H,5H2,1-4H3;4-7H,8-9H2,1-3H3
InChIKeyFIUCVGCDFVWQPW-UHFFFAOYSA-N
MW3173.46 g/mol
LogP57.29
Rot. Bonds9

About 9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate

9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate (PubChem CID 158044872) has the molecular formula C212H227N17O4S3 and a molecular weight of 3173.46 g/mol. Its IUPAC name is 9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate.

Molecular Properties

Compound Name9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate
PubChem CID158044872
Molecular FormulaC212H227N17O4S3
Molecular Weight3173.46 g/mol
Exact Mass3170.72
IUPAC Name9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate
SMILESCC(C)(C)N1Cc2ccccc2C1.CC(C)(C)N1c2ccccc2Oc2ccccc21.CC(C)(C)N1c2ccccc2Sc2ccccc21.CC(C)(C)c1c2ccccc2nc2ccccc12.CC(C)(C)c1cc(-c2ccccc2)nc2ccccc12.CC(C)(C)c1cc(-c2ccccn2)c2ccc3c(c2n1)CCO3.CC(C)(C)c1cc(-c2ccccn2)c2ccccc2n1.CC(C)(C)c1cc(-c2cscn2)nc2ccccc12.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1nc(-c2ccccn2)nc2ccsc12.CC(C)(C)c1nc2ccccc2nc1-c1ccccc1.CC(C)(C)n1c2ccccc2c2ccccc21.CCOC(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C20H20N2O.C19H19N.2C18H18N2.C17H17N.C16H16N2S.C16H17NO.C16H17NS.C16H17N.C16H18.C15H15N3S.C13H18O2.C12H17N/c1-20(2,3)18-12-15(16-6-4-5-10-21-16)13-7-8-17-14(9-11-23-17)19(13)22-18;1-19(2,3)16-13-18(14-9-5-4-6-10-14)20-17-12-8-7-11-15(16)17;1-18(2,3)17-12-14(15-9-6-7-11-19-15)13-8-4-5-10-16(13)20-17;1-18(2,3)17-16(13-9-5-4-6-10-13)19-14-11-7-8-12-15(14)20-17;1-17(2,3)16-12-8-4-6-10-14(12)18-15-11-7-5-9-13(15)16;1-16(2,3)12-8-14(15-9-19-10-17-15)18-13-7-5-4-6-11(12)13;2*1-16(2,3)17-12-8-4-6-10-14(12)18-15-11-7-5-9-13(15)17;1-16(2,3)17-14-10-6-4-8-12(14)13-9-5-7-11-15(13)17;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-15(2,3)13-12-10(7-9-19-12)17-14(18-13)11-6-4-5-8-16-11;1-5-15-12(14)10-8-6-7-9-11(10)13(2,3)4;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13/h4-8,10,12H,9,11H2,1-3H3;4-13H,1-3H3;2*4-12H,1-3H3;4-11H,1-3H3;4-10H,1-3H3;2*4-11H,1-3H3;4-11H,1-3H3;4-12H,1-3H3;4-9H,1-3H3;6-9H,5H2,1-4H3;4-7H,8-9H2,1-3H3
InChIKeyFIUCVGCDFVWQPW-UHFFFAOYSA-N
XLogP57.29
TPSA226.98 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003173.46
LogP ≤ 557.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate?
The IUPAC name of 9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate (CID 158044872) is 9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate.
What is the SMILES notation for 9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate?
The canonical SMILES for 9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate is CC(C)(C)N1Cc2ccccc2C1.CC(C)(C)N1c2ccccc2Oc2ccccc21.CC(C)(C)N1c2ccccc2Sc2ccccc21.CC(C)(C)c1c2ccccc2nc2ccccc12.CC(C)(C)c1cc(-c2ccccc2)nc2ccccc12.CC(C)(C)c1cc(-c2ccccn2)c2ccc3c(c2n1)CCO3.CC(C)(C)c1cc(-c2ccccn2)c2ccccc2n1.CC(C)(C)c1cc(-c2cscn2)nc2ccccc12.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1nc(-c2ccccn2)nc2ccsc12.CC(C)(C)c1nc2ccccc2nc1-c1ccccc1.CC(C)(C)n1c2ccccc2c2ccccc21.CCOC(=O)c1ccccc1C(C)(C)C.
What is the InChIKey of 9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate?
The InChIKey is FIUCVGCDFVWQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O.C19H19N.2C18H18N2.C17H17N.C16H16N2S.C16H17NO.C16H17NS.C16H17N.C16H18.C15H15N3S.C13H18O2.C12H17N/c1-20(2,3)18-12-15(16-6-4-5-10-21-16)13-7-8-17-14(9-11-23-17)19(13)22-18;1-19(2,3)16-13-18(14-9-5-4-6-10-14)20-17-12-8-7-11-15(16)17;1-18(2,3)17-12-14(15-9-6-7-11-19-15)13-8-4-5-10-16(13)20-17;1-18(2,3)17-16(13-9-5-4-6-10-13)19-14-11-7-8-12-15(14)20-17;1-17(2,3)16-12-8-4-6-10-14(12)18-15-11-7-5-9-13(15)16;1-16(2,3)12-8-14(15-9-19-10-17-15)18-13-7-5-4-6-11(12)13;2*1-16(2,3)17-12-8-4-6-10-14(12)18-15-11-7-5-9-13(15)17;1-16(2,3)17-14-10-6-4-8-12(14)13-9-5-7-11-15(13)17;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-15(2,3)13-12-10(7-9-19-12)17-14(18-13)11-6-4-5-8-16-11;1-5-15-12(14)10-8-6-7-9-11(10)13(2,3)4;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13/h4-8,10,12H,9,11H2,1-3H3;4-13H,1-3H3;2*4-12H,1-3H3;4-11H,1-3H3;4-10H,1-3H3;2*4-11H,1-3H3;4-11H,1-3H3;4-12H,1-3H3;4-9H,1-3H3;6-9H,5H2,1-4H3;4-7H,8-9H2,1-3H3.
What are the key properties of 9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate?
9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate has a molecular weight of 3173.46 g/mol, XLogP of 57.29, 9 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butylacridine;9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;10-tert-butylphenothiazine;10-tert-butylphenoxazine;1-tert-butyl-4-phenylbenzene;4-tert-butyl-2-phenylquinoline;2-tert-butyl-3-phenylquinoxaline;2-tert-butyl-4-pyridin-2-yl-8,9-dihydrofuro[2,3-h]quinoline;2-tert-butyl-4-pyridin-2-ylquinoline;4-tert-butyl-2-pyridin-2-ylthieno[3,2-d]pyrimidine;4-(4-tert-butylquinolin-2-yl)-1,3-thiazole;ethyl 2-tert-butylbenzoate is sourced from PubChem (CID 158044872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).