About CID 166995594
CID 166995594 (PubChem CID 166995594) has the molecular formula C132H80N6
and a molecular weight of 1750.13 g/mol.
Molecular Properties
| Compound Name | CID 166995594 |
|---|
| PubChem CID | 166995594 |
|---|
| Molecular Formula | C132H80N6 |
|---|
| Molecular Weight | 1750.13 g/mol |
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| Exact Mass | 1748.64 |
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| IUPAC Name | — |
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| SMILES | c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)cc3)nc(-c3ccc(-c4ccc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7C87c8ccccc8-c8ccccc87)n6)ccc(-c6ccccc6)c5c4)c4ccccc34)n2)cc1 |
|---|
| InChI | InChI=1S/C132H80N6/c1-4-34-82(35-5-1)90-72-74-105(128-136-124(84-38-8-3-9-39-84)135-126(138-128)103-51-13-10-40-89(103)88-70-77-120-122(80-88)132(113-58-28-20-49-101(113)102-50-21-29-59-114(102)132)118-63-33-31-61-116(118)130(120)109-54-24-16-45-97(109)98-46-17-25-55-110(98)130)94-71-68-87(78-106(90)94)91-73-75-104(93-42-12-11-41-92(91)93)127-134-123(83-36-6-2-7-37-83)133-125(137-127)85-66-64-81(65-67-85)86-69-76-119-121(79-86)131(111-56-26-18-47-99(111)100-48-19-27-57-112(100)131)117-62-32-30-60-115(117)129(119)107-52-22-14-43-95(107)96-44-15-23-53-108(96)129/h1-80H |
|---|
| InChIKey | RZYSWTNZWNKWCG-UHFFFAOYSA-N |
|---|
| XLogP | 31.11 |
|---|
| TPSA | 77.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 138 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1750.13 |
| LogP ≤ 5 | 31.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of CID 166995594?
The IUPAC name of CID 166995594 (CID 166995594) is not available.
What is the SMILES notation for CID 166995594?
The canonical SMILES for CID 166995594 is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)cc3)nc(-c3ccc(-c4ccc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7C87c8ccccc8-c8ccccc87)n6)ccc(-c6ccccc6)c5c4)c4ccccc34)n2)cc1.
What is the InChIKey of CID 166995594?
The InChIKey is RZYSWTNZWNKWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H80N6/c1-4-34-82(35-5-1)90-72-74-105(128-136-124(84-38-8-3-9-39-84)135-126(138-128)103-51-13-10-40-89(103)88-70-77-120-122(80-88)132(113-58-28-20-49-101(113)102-50-21-29-59-114(102)132)118-63-33-31-61-116(118)130(120)109-54-24-16-45-97(109)98-46-17-25-55-110(98)130)94-71-68-87(78-106(90)94)91-73-75-104(93-42-12-11-41-92(91)93)127-134-123(83-36-6-2-7-37-83)133-125(137-127)85-66-64-81(65-67-85)86-69-76-119-121(79-86)131(111-56-26-18-47-99(111)100-48-19-27-57-112(100)131)117-62-32-30-60-115(117)129(119)107-52-22-14-43-95(107)96-44-15-23-53-108(96)129/h1-80H.
What are the key properties of CID 166995594?
CID 166995594 has a molecular weight of 1750.13 g/mol, XLogP of 31.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166995594 is sourced from PubChem (CID 166995594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).