About CID 162097480
CID 162097480 (PubChem CID 162097480) has the molecular formula C183H112N2S6
and a molecular weight of 2531.32 g/mol.
Molecular Properties
| Compound Name | CID 162097480 |
|---|
| PubChem CID | 162097480 |
|---|
| Molecular Formula | C183H112N2S6 |
|---|
| Molecular Weight | 2531.32 g/mol |
|---|
| Exact Mass | 2528.71 |
|---|
| IUPAC Name | — |
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| SMILES | c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5c6ccc(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)cc6c(-c6ccc(-c7ccc(-c8ccc(-c9ccccc9)s8)s7)cc6)c6cc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7C87c8ccccc8-c8ccccc87)ccc56)cc4)s3)s2)cc1.c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5c6ccccc6c(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6C76c7ccccc7-c7ccccc76)c6ccccc56)cc4)s3)s2)cc1 |
|---|
| InChI | InChI=1S/C111H68N2S4.C72H44S2/c1-4-22-70(23-5-1)99-58-62-103(114-99)105-64-60-101(116-105)72-42-46-74(47-43-72)107-85-55-52-77(69-40-50-76(51-41-69)109-112-97-38-20-21-39-98(97)113(109)80-26-8-3-9-27-80)66-87(85)108(75-48-44-73(45-49-75)102-61-65-106(117-102)104-63-59-100(115-104)71-24-6-2-7-25-71)88-67-78(53-56-86(88)107)79-54-57-95-96(68-79)111(91-34-16-12-30-83(91)84-31-13-17-35-92(84)111)94-37-19-18-36-93(94)110(95)89-32-14-10-28-81(89)82-29-11-15-33-90(82)110;1-2-18-45(19-3-1)65-40-42-67(73-65)68-43-41-66(74-68)46-34-36-47(37-35-46)69-53-24-4-6-26-55(53)70(56-27-7-5-25-54(56)69)48-38-39-63-64(44-48)72(59-30-14-10-22-51(59)52-23-11-15-31-60(52)72)62-33-17-16-32-61(62)71(63)57-28-12-8-20-49(57)50-21-9-13-29-58(50)71/h1-68H;1-44H |
|---|
| InChIKey | ZELFAIGPYYJULW-UHFFFAOYSA-N |
|---|
| XLogP | 50.45 |
|---|
| TPSA | 17.82 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 17 |
|---|
| Heavy Atoms | 191 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2531.32 |
| LogP ≤ 5 | 50.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 162097480?
The IUPAC name of CID 162097480 (CID 162097480) is not available.
What is the SMILES notation for CID 162097480?
The canonical SMILES for CID 162097480 is c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5c6ccc(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)cc6c(-c6ccc(-c7ccc(-c8ccc(-c9ccccc9)s8)s7)cc6)c6cc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7C87c8ccccc8-c8ccccc87)ccc56)cc4)s3)s2)cc1.c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5c6ccccc6c(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6C76c7ccccc7-c7ccccc76)c6ccccc56)cc4)s3)s2)cc1.
What is the InChIKey of CID 162097480?
The InChIKey is ZELFAIGPYYJULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H68N2S4.C72H44S2/c1-4-22-70(23-5-1)99-58-62-103(114-99)105-64-60-101(116-105)72-42-46-74(47-43-72)107-85-55-52-77(69-40-50-76(51-41-69)109-112-97-38-20-21-39-98(97)113(109)80-26-8-3-9-27-80)66-87(85)108(75-48-44-73(45-49-75)102-61-65-106(117-102)104-63-59-100(115-104)71-24-6-2-7-25-71)88-67-78(53-56-86(88)107)79-54-57-95-96(68-79)111(91-34-16-12-30-83(91)84-31-13-17-35-92(84)111)94-37-19-18-36-93(94)110(95)89-32-14-10-28-81(89)82-29-11-15-33-90(82)110;1-2-18-45(19-3-1)65-40-42-67(73-65)68-43-41-66(74-68)46-34-36-47(37-35-46)69-53-24-4-6-26-55(53)70(56-27-7-5-25-54(56)69)48-38-39-63-64(44-48)72(59-30-14-10-22-51(59)52-23-11-15-31-60(52)72)62-33-17-16-32-61(62)71(63)57-28-12-8-20-49(57)50-21-9-13-29-58(50)71/h1-68H;1-44H.
What are the key properties of CID 162097480?
CID 162097480 has a molecular weight of 2531.32 g/mol, XLogP of 50.45, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162097480 is sourced from PubChem (CID 162097480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).