About CID 139042877
CID 139042877 (PubChem CID 139042877) has the molecular formula C184H178N10Zn2
and a molecular weight of 2660.30 g/mol.
Molecular Properties
| Compound Name | CID 139042877 |
|---|
| PubChem CID | 139042877 |
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| Molecular Formula | C184H178N10Zn2 |
|---|
| Molecular Weight | 2660.30 g/mol |
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| Exact Mass | 2655.28 |
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| IUPAC Name | — |
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| SMILES | CC(C)(C)c1cc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc4c([n-]3)[C+](c3ccc2[n-]3)c2cc3c(cc2C4(c2ccccc2)c2ccccc2)[C+]2c4ccc([n-]4)[C+](c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)[C+](c4ccccc4)c4ccc([n-]4)[C+](c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(c2[n-]4)C3(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.[Zn].[Zn].c1ccccc1.c1ccncc1.c1ccncc1 |
|---|
| InChI | InChI=1S/C140H130N8.4C7H8.C6H6.2C5H5N.2Zn/c1-131(2,3)93-67-85(68-94(75-93)132(4,5)6)123-111-59-55-107(141-111)121(83-43-31-25-32-44-83)109-57-61-115(143-109)125(87-71-97(135(13,14)15)77-98(72-87)136(16,17)18)119-81-105-129(147-119)127(117-65-63-113(123)145-117)101-79-104-102(80-103(101)139(105,89-47-35-27-36-48-89)90-49-37-28-38-50-90)128-118-66-64-114(146-118)124(86-69-95(133(7,8)9)76-96(70-86)134(10,11)12)112-60-56-108(142-112)122(84-45-33-26-34-46-84)110-58-62-116(144-110)126(88-73-99(137(19,20)21)78-100(74-88)138(22,23)24)120-82-106(130(128)148-120)140(104,91-51-39-29-40-52-91)92-53-41-30-42-54-92;4*1-7-5-3-2-4-6-7;3*1-2-4-6-5-3-1;;/h25-82H,1-24H3;4*2-6H,1H3;1-6H;2*1-5H;; |
|---|
| InChIKey | WKCHTRYLQLKOBL-UHFFFAOYSA-N |
|---|
| XLogP | 41.72 |
|---|
| TPSA | 138.58 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 196 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2660.30 |
| LogP ≤ 5 | 41.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 139042877?
The IUPAC name of CID 139042877 (CID 139042877) is not available.
What is the SMILES notation for CID 139042877?
The canonical SMILES for CID 139042877 is CC(C)(C)c1cc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc4c([n-]3)[C+](c3ccc2[n-]3)c2cc3c(cc2C4(c2ccccc2)c2ccccc2)[C+]2c4ccc([n-]4)[C+](c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)[C+](c4ccccc4)c4ccc([n-]4)[C+](c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(c2[n-]4)C3(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.[Zn].[Zn].c1ccccc1.c1ccncc1.c1ccncc1.
What is the InChIKey of CID 139042877?
The InChIKey is WKCHTRYLQLKOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C140H130N8.4C7H8.C6H6.2C5H5N.2Zn/c1-131(2,3)93-67-85(68-94(75-93)132(4,5)6)123-111-59-55-107(141-111)121(83-43-31-25-32-44-83)109-57-61-115(143-109)125(87-71-97(135(13,14)15)77-98(72-87)136(16,17)18)119-81-105-129(147-119)127(117-65-63-113(123)145-117)101-79-104-102(80-103(101)139(105,89-47-35-27-36-48-89)90-49-37-28-38-50-90)128-118-66-64-114(146-118)124(86-69-95(133(7,8)9)76-96(70-86)134(10,11)12)112-60-56-108(142-112)122(84-45-33-26-34-46-84)110-58-62-116(144-110)126(88-73-99(137(19,20)21)78-100(74-88)138(22,23)24)120-82-106(130(128)148-120)140(104,91-51-39-29-40-52-91)92-53-41-30-42-54-92;4*1-7-5-3-2-4-6-7;3*1-2-4-6-5-3-1;;/h25-82H,1-24H3;4*2-6H,1H3;1-6H;2*1-5H;;.
What are the key properties of CID 139042877?
CID 139042877 has a molecular weight of 2660.30 g/mol, XLogP of 41.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139042877 is sourced from PubChem (CID 139042877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).