tert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate

C49H61NO2 — CID 123392247

IUPACtert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate
SMILESCCC(C)(CCCC(C)C)c1ccc2c(c1)C1(c3cc(C4(CC)CC4CC(C)C)ccc3-2)c2ccccc2-c2c(NC(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C49H61NO2/c1-11-47(10,26-16-17-31(3)4)33-22-24-36-37-25-23-34(48(12-2)30-35(48)27-32(5)6)29-42(37)49(41(36)28-33)39-19-14-13-18-38(39)44-40(49)20-15-21-43(44)50-45(51)52-46(7,8)9/h13-15,18-25,28-29,31-32,35H,11-12,16-17,26-27,30H2,1-10H3,(H,50,51)
InChIKeySSLSILYWMDBEDR-UHFFFAOYSA-N
MW696.03 g/mol
LogP13.58
Rot. Bonds11

About tert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate

tert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate (PubChem CID 123392247) has the molecular formula C49H61NO2 and a molecular weight of 696.03 g/mol. Its IUPAC name is tert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate
PubChem CID123392247
Molecular FormulaC49H61NO2
Molecular Weight696.03 g/mol
Exact Mass695.47
IUPAC Nametert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate
SMILESCCC(C)(CCCC(C)C)c1ccc2c(c1)C1(c3cc(C4(CC)CC4CC(C)C)ccc3-2)c2ccccc2-c2c(NC(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C49H61NO2/c1-11-47(10,26-16-17-31(3)4)33-22-24-36-37-25-23-34(48(12-2)30-35(48)27-32(5)6)29-42(37)49(41(36)28-33)39-19-14-13-18-38(39)44-40(49)20-15-21-43(44)50-45(51)52-46(7,8)9/h13-15,18-25,28-29,31-32,35H,11-12,16-17,26-27,30H2,1-10H3,(H,50,51)
InChIKeySSLSILYWMDBEDR-UHFFFAOYSA-N
XLogP13.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.03
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate (CID 123392247) is tert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate is CCC(C)(CCCC(C)C)c1ccc2c(c1)C1(c3cc(C4(CC)CC4CC(C)C)ccc3-2)c2ccccc2-c2c(NC(=O)OC(C)(C)C)cccc21.
What is the InChIKey of tert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate?
The InChIKey is SSLSILYWMDBEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61NO2/c1-11-47(10,26-16-17-31(3)4)33-22-24-36-37-25-23-34(48(12-2)30-35(48)27-32(5)6)29-42(37)49(41(36)28-33)39-19-14-13-18-38(39)44-40(49)20-15-21-43(44)50-45(51)52-46(7,8)9/h13-15,18-25,28-29,31-32,35H,11-12,16-17,26-27,30H2,1-10H3,(H,50,51).
What are the key properties of tert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate?
tert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate has a molecular weight of 696.03 g/mol, XLogP of 13.58, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate is sourced from PubChem (CID 123392247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).