C154H178N20O28 — CID 139089847
2-N-[2-[[9-[[2-[[9-[[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-(phenylcarbamoyl)-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-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;methanol (PubChem CID 139089847) has the molecular formula C154H178N20O28 and a molecular weight of 2757.23 g/mol. Its IUPAC name is 2-N-[2-[[9-[[2-[[9-[[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-(phenylcarbamoyl)-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-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;methanol.
| Compound Name | 2-N-[2-[[9-[[2-[[9-[[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-(phenylcarbamoyl)-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-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;methanol |
|---|---|
| PubChem CID | 139089847 |
| Molecular Formula | C154H178N20O28 |
| Molecular Weight | 2757.23 g/mol |
| Exact Mass | 2755.31 |
| IUPAC Name | 2-N-[2-[[9-[[2-[[9-[[2-[[9-[[2-[[4,7-bis(2-methylpropoxy)-9-(phenylcarbamoyl)-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-1,10-phenanthroline-2-carbonyl]amino]phenyl]carbamoyl]-4,7-bis(2-methylpropoxy)-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;methanol |
| SMILES | 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)Nc9ccccc9NC(=O)c9cc(OCC(C)C)c%10ccc%11c(OCC(C)C)cc(C(=O)Nc%12ccccc%12NC(=O)c%12cc(OCC(C)C)c%13ccc%14c(OCC(C)C)cc(C(=O)Nc%15ccccc%15)nc%14c%13n%12)nc%11c%10n9)nc8c7n6)nc5c4n3)nc12.CO.CO.CO.CO.CO.CO.CO.CO |
| InChI | InChI=1S/C146H146N20O20.8CH4O/c1-77(2)67-177-117-57-107(137(167)147-87-35-23-21-24-36-87)149-127-89(117)47-49-91-119(179-69-79(5)6)59-109(151-129(91)127)139(169)159-99-39-27-29-41-101(99)161-141(171)111-61-121(181-71-81(9)10)93-51-53-95-123(183-73-83(13)14)63-113(155-133(95)131(93)153-111)143(173)163-103-43-31-33-45-105(103)165-145(175)115-65-125(185-75-85(17)18)97-55-56-98-126(186-76-86(19)20)66-116(158-136(98)135(97)157-115)146(176)166-106-46-34-32-44-104(106)164-144(174)114-64-124(184-74-84(15)16)96-54-52-94-122(182-72-82(11)12)62-112(154-132(94)134(96)156-114)142(172)162-102-42-30-28-40-100(102)160-140(170)110-60-120(180-70-80(7)8)92-50-48-90-118(178-68-78(3)4)58-108(150-128(90)130(92)152-110)138(168)148-88-37-25-22-26-38-88;8*1-2/h21-66,77-86H,67-76H2,1-20H3,(H,147,167)(H,148,168)(H,159,169)(H,160,170)(H,161,171)(H,162,172)(H,163,173)(H,164,174)(H,165,175)(H,166,176);8*2H,1H3 |
| InChIKey | UHVYYMOWHQZQDU-UHFFFAOYSA-N |
| XLogP | 26.91 |
| TPSA | 674.04 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 202 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2757.23 |
| LogP ≤ 5 | 26.91 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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