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

C92H94N12O12 — CID 139091171

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
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
InChIInChI=1S/C92H94N12O12/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/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)/t56-/m1/s1
InChIKeyPDTKCFXIMPMKHX-LXXIDKMWSA-N
MW1559.84 g/mol
LogP18.94
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

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 (PubChem CID 139091171) has the molecular formula C92H94N12O12 and a molecular weight of 1559.84 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.

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
PubChem CID139091171
Molecular FormulaC92H94N12O12
Molecular Weight1559.84 g/mol
Exact Mass1558.71
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
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
InChIInChI=1S/C92H94N12O12/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/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)/t56-/m1/s1
InChIKeyPDTKCFXIMPMKHX-LXXIDKMWSA-N
XLogP18.94
TPSA307.32 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001559.84
LogP ≤ 518.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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 with MolForge

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Related Compounds

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2-N,9-N-bis[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,10-phenanthroline-2,9-dicarboxamide
CID 52914804
N-[2-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide
CID 22184925
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
2-N,6-N-bis[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]pyridine-2,6-dicarboxamide;hydrochloride
CID 53320752
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CID 503210
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
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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?
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 (CID 139091171) 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.
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?
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 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.
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?
The InChIKey is PDTKCFXIMPMKHX-LXXIDKMWSA-N. The full InChI is InChI=1S/C92H94N12O12/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/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)/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?
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 has a molecular weight of 1559.84 g/mol, XLogP of 18.94, 31 rotatable bonds, 6 hydrogen bond donors, and 18 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 is sourced from PubChem (CID 139091171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).