tert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

C42H51N5O4 — CID 136819199

IUPACtert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(Cc2nc(Cc3[nH]c(C(=O)OC(C)(C)C)c(C)c3CC)c3c4ccc(C)[nH]c4c4nc(C)ccc4c23)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C42H51N5O4/c1-13-25-23(5)35(39(48)50-41(7,8)9)46-29(25)19-31-33-27-17-15-21(3)43-37(27)38-28(18-16-22(4)44-38)34(33)32(45-31)20-30-26(14-2)24(6)36(47-30)40(49)51-42(10,11)12/h15-18,43,46-47H,13-14,19-20H2,1-12H3
InChIKeyIXRZVMHYYXGJCS-UHFFFAOYSA-N
MW689.90 g/mol
LogP9.37
Rot. Bonds8

About tert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

tert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 136819199) has the molecular formula C42H51N5O4 and a molecular weight of 689.90 g/mol. Its IUPAC name is tert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID136819199
Molecular FormulaC42H51N5O4
Molecular Weight689.90 g/mol
Exact Mass689.39
IUPAC Nametert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(Cc2nc(Cc3[nH]c(C(=O)OC(C)(C)C)c(C)c3CC)c3c4ccc(C)[nH]c4c4nc(C)ccc4c23)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C42H51N5O4/c1-13-25-23(5)35(39(48)50-41(7,8)9)46-29(25)19-31-33-27-17-15-21(3)43-37(27)38-28(18-16-22(4)44-38)34(33)32(45-31)20-30-26(14-2)24(6)36(47-30)40(49)51-42(10,11)12/h15-18,43,46-47H,13-14,19-20H2,1-12H3
InChIKeyIXRZVMHYYXGJCS-UHFFFAOYSA-N
XLogP9.37
TPSA125.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.90
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 136819199) is tert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is CCc1c(Cc2nc(Cc3[nH]c(C(=O)OC(C)(C)C)c(C)c3CC)c3c4ccc(C)[nH]c4c4nc(C)ccc4c23)[nH]c(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is IXRZVMHYYXGJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N5O4/c1-13-25-23(5)35(39(48)50-41(7,8)9)46-29(25)19-31-33-27-17-15-21(3)43-37(27)38-28(18-16-22(4)44-38)34(33)32(45-31)20-30-26(14-2)24(6)36(47-30)40(49)51-42(10,11)12/h15-18,43,46-47H,13-14,19-20H2,1-12H3.
What are the key properties of tert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
tert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 689.90 g/mol, XLogP of 9.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-5-[[1-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-6,9-dimethyl-7H-pyrrolo[3,4-f][1,10]phenanthrolin-3-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 136819199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).