2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol

C98H112N12O15 — CID 139091170

IUPAC2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol
SMILESCC(C)COc1cc(C(=O)Nc2ccccc2)nc2c1ccc1c(OCC(C)C)cc(C(=O)Nc3ccccc3NC(=O)c3cc(OCC(C)C)c4ccc5c(OCC(C)C)cc(C(=O)Nc6ccccc6NC(=O)c6cc(OCC(C)C)c7ccc8c(OCC(C)C)cc(C(=O)N[C@H](C)c9ccccc9)nc8c7n6)nc5c4n3)nc12.CCO.CCO.CCO
InChIInChI=1S/C92H94N12O12.3C2H6O/c1-50(2)44-111-75-38-69(87(105)93-56(13)57-24-16-14-17-25-57)95-81-59(75)32-34-61-77(113-46-52(5)6)40-71(97-83(61)81)89(107)101-65-28-20-22-30-67(65)103-91(109)73-42-79(115-48-54(9)10)63-36-37-64-80(116-49-55(11)12)43-74(100-86(64)85(63)99-73)92(110)104-68-31-23-21-29-66(68)102-90(108)72-41-78(114-47-53(7)8)62-35-33-60-76(112-45-51(3)4)39-70(96-82(60)84(62)98-72)88(106)94-58-26-18-15-19-27-58;3*1-2-3/h14-43,50-56H,44-49H2,1-13H3,(H,93,105)(H,94,106)(H,101,107)(H,102,108)(H,103,109)(H,104,110);3*3H,2H2,1H3/t56-;;;/m1.../s1
InChIKeyYTXKRKWDEMGDQC-DFHBXABTSA-N
MW1698.04 g/mol
LogP18.93
Rot. Bonds31

About 2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol

2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol (PubChem CID 139091170) has the molecular formula C98H112N12O15 and a molecular weight of 1698.04 g/mol. Its IUPAC name is 2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol.

Molecular Properties

Compound Name2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol
PubChem CID139091170
Molecular FormulaC98H112N12O15
Molecular Weight1698.04 g/mol
Exact Mass1696.84
IUPAC Name2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol
SMILESCC(C)COc1cc(C(=O)Nc2ccccc2)nc2c1ccc1c(OCC(C)C)cc(C(=O)Nc3ccccc3NC(=O)c3cc(OCC(C)C)c4ccc5c(OCC(C)C)cc(C(=O)Nc6ccccc6NC(=O)c6cc(OCC(C)C)c7ccc8c(OCC(C)C)cc(C(=O)N[C@H](C)c9ccccc9)nc8c7n6)nc5c4n3)nc12.CCO.CCO.CCO
InChIInChI=1S/C92H94N12O12.3C2H6O/c1-50(2)44-111-75-38-69(87(105)93-56(13)57-24-16-14-17-25-57)95-81-59(75)32-34-61-77(113-46-52(5)6)40-71(97-83(61)81)89(107)101-65-28-20-22-30-67(65)103-91(109)73-42-79(115-48-54(9)10)63-36-37-64-80(116-49-55(11)12)43-74(100-86(64)85(63)99-73)92(110)104-68-31-23-21-29-66(68)102-90(108)72-41-78(114-47-53(7)8)62-35-33-60-76(112-45-51(3)4)39-70(96-82(60)84(62)98-72)88(106)94-58-26-18-15-19-27-58;3*1-2-3/h14-43,50-56H,44-49H2,1-13H3,(H,93,105)(H,94,106)(H,101,107)(H,102,108)(H,103,109)(H,104,110);3*3H,2H2,1H3/t56-;;;/m1.../s1
InChIKeyYTXKRKWDEMGDQC-DFHBXABTSA-N
XLogP18.93
TPSA368.01 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001698.04
LogP ≤ 518.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol with MolForge

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Related Compounds

2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide
CID 52914804
2-N,9-N-bis[4-[2-(dimethylamino)ethoxy]phenyl]-1,10-phenanthroline-2,9-dicarboxamide
CID 52913211
2-N,9-N-bis[4-(2-piperidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide
CID 52914803
N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-fluorophenoxy)-1-piperidyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide
CID 503217
US9580418, Example 52
CID 118646895
2-N,6-N-bis[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride
CID 53320752
(2S)-N-[(1S,2R)-1-benzyl-3-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxy-1-piperidyl]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide
CID 503186
N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxy-1-piperidyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide
CID 503210
(2S)-N-[(1S,2R)-1-benzyl-3-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxy-1-piperidyl]-2-hydroxy-propyl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide
CID 503229
4-(3-Aminopropoxy)-8-({[4-(3-Aminopropoxy)-8-({[4-(3-Aminopropoxy)-8-({[4-(3-Aminopropoxy)-8-Nitroquinolin-2-Yl]carbonyl}amino)quinolin-2-Yl]carbonyl}amino)quinolin-2-Yl]carbonyl}amino)quinoline-2-Carboxylic Acid
CID 101440415
N-benzyl-4-(2-methylpropoxy)-8-[(2,3,4,5,6-pentafluorobenzoyl)amino]quinoline-2-carboxamide
CID 71740252
bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate)
CID 139038660

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol?
The IUPAC name of 2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol (CID 139091170) is 2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol.
What is the SMILES notation for 2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol?
The canonical SMILES for 2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol is CC(C)COc1cc(C(=O)Nc2ccccc2)nc2c1ccc1c(OCC(C)C)cc(C(=O)Nc3ccccc3NC(=O)c3cc(OCC(C)C)c4ccc5c(OCC(C)C)cc(C(=O)Nc6ccccc6NC(=O)c6cc(OCC(C)C)c7ccc8c(OCC(C)C)cc(C(=O)N[C@H](C)c9ccccc9)nc8c7n6)nc5c4n3)nc12.CCO.CCO.CCO.
What is the InChIKey of 2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol?
The InChIKey is YTXKRKWDEMGDQC-DFHBXABTSA-N. The full InChI is InChI=1S/C92H94N12O12.3C2H6O/c1-50(2)44-111-75-38-69(87(105)93-56(13)57-24-16-14-17-25-57)95-81-59(75)32-34-61-77(113-46-52(5)6)40-71(97-83(61)81)89(107)101-65-28-20-22-30-67(65)103-91(109)73-42-79(115-48-54(9)10)63-36-37-64-80(116-49-55(11)12)43-74(100-86(64)85(63)99-73)92(110)104-68-31-23-21-29-66(68)102-90(108)72-41-78(114-47-53(7)8)62-35-33-60-76(112-45-51(3)4)39-70(96-82(60)84(62)98-72)88(106)94-58-26-18-15-19-27-58;3*1-2-3/h14-43,50-56H,44-49H2,1-13H3,(H,93,105)(H,94,106)(H,101,107)(H,102,108)(H,103,109)(H,104,110);3*3H,2H2,1H3/t56-;;;/m1.../s1.
What are the key properties of 2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol?
2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol has a molecular weight of 1698.04 g/mol, XLogP of 18.93, 31 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-[[(1R)-1-phenylethyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]-4,7-bis(2-methylpropoxy)-9-N-phenyl-1,10-phenanthroline-2,9-dicarboxamide;ethanol is sourced from PubChem (CID 139091170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).