9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate

C106H121N5O2 — CID 160845682

IUPAC9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate
SMILESCC(C)(C)N1Cc2ccccc2C1.CC(C)(C)c1cc(-c2ccccc2)cc2ccccc12.CC(C)(C)c1cc(-c2ccccc2)nc2ccccc12.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)n1c2ccccc2c2ccccc21.CCOC(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C20H20.C19H19N.C16H17N.2C13H15N.C13H18O2.C12H17N/c1-20(2,3)19-14-17(15-9-5-4-6-10-15)13-16-11-7-8-12-18(16)19;1-19(2,3)16-13-18(14-9-5-4-6-10-14)20-17-12-8-7-11-15(16)17;1-16(2,3)17-14-10-6-4-8-12(14)13-9-5-7-11-15(13)17;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;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/h4-14H,1-3H3;4-13H,1-3H3;4-11H,1-3H3;2*4-9H,1-3H3;6-9H,5H2,1-4H3;4-7H,8-9H2,1-3H3
InChIKeySIPNKRYCOKVNQM-UHFFFAOYSA-N
MW1497.17 g/mol
LogP28.58
Rot. Bonds4

About 9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate

9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate (PubChem CID 160845682) has the molecular formula C106H121N5O2 and a molecular weight of 1497.17 g/mol. Its IUPAC name is 9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate.

Molecular Properties

Compound Name9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate
PubChem CID160845682
Molecular FormulaC106H121N5O2
Molecular Weight1497.17 g/mol
Exact Mass1495.95
IUPAC Name9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate
SMILESCC(C)(C)N1Cc2ccccc2C1.CC(C)(C)c1cc(-c2ccccc2)cc2ccccc12.CC(C)(C)c1cc(-c2ccccc2)nc2ccccc12.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)n1c2ccccc2c2ccccc21.CCOC(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C20H20.C19H19N.C16H17N.2C13H15N.C13H18O2.C12H17N/c1-20(2,3)19-14-17(15-9-5-4-6-10-15)13-16-11-7-8-12-18(16)19;1-19(2,3)16-13-18(14-9-5-4-6-10-14)20-17-12-8-7-11-15(16)17;1-16(2,3)17-14-10-6-4-8-12(14)13-9-5-7-11-15(13)17;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;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/h4-14H,1-3H3;4-13H,1-3H3;4-11H,1-3H3;2*4-9H,1-3H3;6-9H,5H2,1-4H3;4-7H,8-9H2,1-3H3
InChIKeySIPNKRYCOKVNQM-UHFFFAOYSA-N
XLogP28.58
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001497.17
LogP ≤ 528.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate with MolForge

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Related Compounds

2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-6-yl)ethyl benzoate
CID 294609
4-[7,7,10,10-Tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10097116
Ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate
CID 72948428
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10368239
(Z)-Methyl 4-[3-(3-oxoquinuclidin-2-ylidenemethyl)-1H-indol-1-ylmethyl]benzoate
CID 71580822
3-((6-(1-((3-Methoxycarbonylphenyl)methyl)indol-6-yl)indol-1-yl)methyl)benzoic acid
CID 90682142
3-[[6-[1-[(3-Ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998741
10,10'-Dimethyl-9,9'-biacridinium Bis(monomethyl Terephthalate)
CID 131697924
(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)methyl benzoate
CID 365247
2-[(Benzoyloxy)methyl]-5,3-b] carbazolium iodide
CID 365246
Methyl 5,6,11-trimethylpyrido[4,3-b]carbazole-9-carboxylate
CID 156597374

Frequently Asked Questions

What is the IUPAC name of 9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate?
The IUPAC name of 9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate (CID 160845682) is 9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate.
What is the SMILES notation for 9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate?
The canonical SMILES for 9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate is CC(C)(C)N1Cc2ccccc2C1.CC(C)(C)c1cc(-c2ccccc2)cc2ccccc12.CC(C)(C)c1cc(-c2ccccc2)nc2ccccc12.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)n1c2ccccc2c2ccccc21.CCOC(=O)c1ccccc1C(C)(C)C.
What is the InChIKey of 9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate?
The InChIKey is SIPNKRYCOKVNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20.C19H19N.C16H17N.2C13H15N.C13H18O2.C12H17N/c1-20(2,3)19-14-17(15-9-5-4-6-10-15)13-16-11-7-8-12-18(16)19;1-19(2,3)16-13-18(14-9-5-4-6-10-14)20-17-12-8-7-11-15(16)17;1-16(2,3)17-14-10-6-4-8-12(14)13-9-5-7-11-15(13)17;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;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/h4-14H,1-3H3;4-13H,1-3H3;4-11H,1-3H3;2*4-9H,1-3H3;6-9H,5H2,1-4H3;4-7H,8-9H2,1-3H3.
What are the key properties of 9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate?
9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate has a molecular weight of 1497.17 g/mol, XLogP of 28.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butylcarbazole;2-tert-butyl-1,3-dihydroisoindole;6-tert-butylisoquinoline;1-tert-butyl-3-phenylnaphthalene;4-tert-butyl-2-phenylquinoline;4-tert-butylquinoline;ethyl 2-tert-butylbenzoate is sourced from PubChem (CID 160845682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).