CID 158817028
C190H229BrN12O8 — CID 158817028
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC—
SMILESC.C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CNCCNC.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)n(CCOC)c5ccccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.COCCn1c(=O)[nH]c2ccccc21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C109H4.C37H45N5O4.C27H34BrN3O2.C10H12N2O2.C4H12N2.3CH4.55H2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-27(24-28-15-17-30(18-16-28)42-34-14-7-6-13-33(34)41(37(42)44)21-23-46-3)25-35(43)39-19-8-10-29(26-39)36-38-31-11-4-5-12-32(31)40(36)20-9-22-45-2;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;1-14-7-6-12-9-5-3-2-4-8(9)11-10(12)13;1-5-3-4-6-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H,2H3;4-7,11-18,27,29H,8-10,19-26H2,1-3H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;2-5H,6-7H2,1H3,(H,11,13);5-6H,3-4H2,1-2H3;3*1H4;55*1H/t;27-,29-;20-,22-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.11............................................................/s1/i;;;;;;;;54*1+1D;1+1
InChIKeyIVJXPDXGACZXAA-KVXZYBGQSA-N
MW2998.57 g/mol
LogP28.27
Rot. Bonds28
About CID 158817028
CID 158817028 (PubChem CID 158817028) has the molecular formula C190H229BrN12O8 and a molecular weight of 2998.57 g/mol.
Molecular Properties
| Compound Name | CID 158817028 |
|---|---|
| PubChem CID | 158817028 |
| Molecular Formula | C190H229BrN12O8 |
| Molecular Weight | 2998.57 g/mol |
| Exact Mass | 2995.39 |
| IUPAC Name | — |
| SMILES | C.C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CNCCNC.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)n(CCOC)c5ccccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.COCCn1c(=O)[nH]c2ccccc21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H] |
| InChI | InChI=1S/C109H4.C37H45N5O4.C27H34BrN3O2.C10H12N2O2.C4H12N2.3CH4.55H2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-27(24-28-15-17-30(18-16-28)42-34-14-7-6-13-33(34)41(37(42)44)21-23-46-3)25-35(43)39-19-8-10-29(26-39)36-38-31-11-4-5-12-32(31)40(36)20-9-22-45-2;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;1-14-7-6-12-9-5-3-2-4-8(9)11-10(12)13;1-5-3-4-6-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H,2H3;4-7,11-18,27,29H,8-10,19-26H2,1-3H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;2-5H,6-7H2,1H3,(H,11,13);5-6H,3-4H2,1-2H3;3*1H4;55*1H/t;27-,29-;20-,22-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.11............................................................/s1/i;;;;;;;;54*1+1D;1+1 |
| InChIKey | IVJXPDXGACZXAA-KVXZYBGQSA-N |
| XLogP | 28.27 |
| TPSA | 201.96 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 211 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2998.57 |
| LogP ≤ 5 | 28.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of CID 158817028?
The IUPAC name of CID 158817028 (CID 158817028) is not available.
What is the SMILES notation for CID 158817028?
The canonical SMILES for CID 158817028 is C.C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CNCCNC.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)n(CCOC)c5ccccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.COCCn1c(=O)[nH]c2ccccc21.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 158817028?
The InChIKey is IVJXPDXGACZXAA-KVXZYBGQSA-N. The full InChI is InChI=1S/C109H4.C37H45N5O4.C27H34BrN3O2.C10H12N2O2.C4H12N2.3CH4.55H2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-27(24-28-15-17-30(18-16-28)42-34-14-7-6-13-33(34)41(37(42)44)21-23-46-3)25-35(43)39-19-8-10-29(26-39)36-38-31-11-4-5-12-32(31)40(36)20-9-22-45-2;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;1-14-7-6-12-9-5-3-2-4-8(9)11-10(12)13;1-5-3-4-6-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H,2H3;4-7,11-18,27,29H,8-10,19-26H2,1-3H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;2-5H,6-7H2,1H3,(H,11,13);5-6H,3-4H2,1-2H3;3*1H4;55*1H/t;27-,29-;20-,22-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.11............................................................/s1/i;;;;;;;;54*1+1D;1+1.
What are the key properties of CID 158817028?
CID 158817028 has a molecular weight of 2998.57 g/mol, XLogP of 28.27, 28 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158817028 is sourced from PubChem (CID 158817028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158817028 — identifiers, structure, computed properties (public domain)
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