About CID 134360277
CID 134360277 (PubChem CID 134360277) has the molecular formula C138H60N34
and a molecular weight of 2194.24 g/mol.
Molecular Properties
| Compound Name | CID 134360277 |
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| PubChem CID | 134360277 |
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| Molecular Formula | C138H60N34 |
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| Molecular Weight | 2194.24 g/mol |
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| Exact Mass | 2192.57 |
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| IUPAC Name | — |
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| SMILES | c1cnc2c(-c3ccc4c(n3)c3nc(-c5cccc6cccnc56)ccc3c3nc5nc6c7nc8nc(nc9[nH]c(nc%10nc(nc([nH]7)c6nc5nc43)c3nc4c5ccc6nc5c5nc(ccc5c4nc%103)c3cccc4ccc(nc43)c3ccc4cccc6c4n3)c3nc4c5ccc6nc5c5nc(ccc5c4nc93)c3cccc4ccc(nc43)c3ccc4cccc6c4n3)c3nc4c5ccc6nc5c5nc(ccc5c4nc83)c3cccc4ccc(nc43)c3ccc4cccc6c4n3)cccc2c1 |
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| InChI | InChI=1S/C138H60N34/c1-11-59-19-9-57-139-97(59)67(21-1)83-49-41-81-111(141-83)112-82(42-50-84(142-112)68-22-2-12-60-20-10-58-140-98(60)68)120-119(81)161-137-138(162-120)164-128-127(163-137)135-170-133-125-123(157-115-77-37-53-87-71-25-5-15-63-31-45-93(151-101(63)71)95-47-33-65-17-7-27-73(103(65)153-95)89-55-39-79(117(115)159-125)109(147-89)107(77)145-87)131(168-133)166-129-121-122(156-114-76-36-52-86-70-24-4-14-62-30-44-92(150-100(62)70)91-43-29-61-13-3-23-69(99(61)149-91)85-51-35-75(113(114)155-121)105(143-85)106(76)144-86)130(165-129)167-132-124-126(134(169-132)171-136(128)172-135)160-118-80-40-56-90-74-28-8-18-66-34-48-96(154-104(66)74)94-46-32-64-16-6-26-72(102(64)152-94)88-54-38-78(116(118)158-124)108(146-88)110(80)148-90/h1-58H,(H2,165,166,167,168,169,170,171,172)/b85-69-,86-70-,87-71-,88-72-,89-73-,90-74-,92-91-,95-93-,96-94- |
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| InChIKey | MNYZYDZBZCZWGI-LTIJPWABSA-N |
|---|
| XLogP | 29.26 |
|---|
| TPSA | 444.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 32 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 172 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2194.24 |
| LogP ≤ 5 | 29.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 32 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 134360277?
The IUPAC name of CID 134360277 (CID 134360277) is not available.
What is the SMILES notation for CID 134360277?
The canonical SMILES for CID 134360277 is c1cnc2c(-c3ccc4c(n3)c3nc(-c5cccc6cccnc56)ccc3c3nc5nc6c7nc8nc(nc9[nH]c(nc%10nc(nc([nH]7)c6nc5nc43)c3nc4c5ccc6nc5c5nc(ccc5c4nc%103)c3cccc4ccc(nc43)c3ccc4cccc6c4n3)c3nc4c5ccc6nc5c5nc(ccc5c4nc93)c3cccc4ccc(nc43)c3ccc4cccc6c4n3)c3nc4c5ccc6nc5c5nc(ccc5c4nc83)c3cccc4ccc(nc43)c3ccc4cccc6c4n3)cccc2c1.
What is the InChIKey of CID 134360277?
The InChIKey is MNYZYDZBZCZWGI-LTIJPWABSA-N. The full InChI is InChI=1S/C138H60N34/c1-11-59-19-9-57-139-97(59)67(21-1)83-49-41-81-111(141-83)112-82(42-50-84(142-112)68-22-2-12-60-20-10-58-140-98(60)68)120-119(81)161-137-138(162-120)164-128-127(163-137)135-170-133-125-123(157-115-77-37-53-87-71-25-5-15-63-31-45-93(151-101(63)71)95-47-33-65-17-7-27-73(103(65)153-95)89-55-39-79(117(115)159-125)109(147-89)107(77)145-87)131(168-133)166-129-121-122(156-114-76-36-52-86-70-24-4-14-62-30-44-92(150-100(62)70)91-43-29-61-13-3-23-69(99(61)149-91)85-51-35-75(113(114)155-121)105(143-85)106(76)144-86)130(165-129)167-132-124-126(134(169-132)171-136(128)172-135)160-118-80-40-56-90-74-28-8-18-66-34-48-96(154-104(66)74)94-46-32-64-16-6-26-72(102(64)152-94)88-54-38-78(116(118)158-124)108(146-88)110(80)148-90/h1-58H,(H2,165,166,167,168,169,170,171,172)/b85-69-,86-70-,87-71-,88-72-,89-73-,90-74-,92-91-,95-93-,96-94-.
What are the key properties of CID 134360277?
CID 134360277 has a molecular weight of 2194.24 g/mol, XLogP of 29.26, 2 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134360277 is sourced from PubChem (CID 134360277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).