About CID 122205003
CID 122205003 (PubChem CID 122205003) has the molecular formula C136H128O24P8
and a molecular weight of 2394.29 g/mol.
Molecular Properties
| Compound Name | CID 122205003 |
|---|
| PubChem CID | 122205003 |
|---|
| Molecular Formula | C136H128O24P8 |
|---|
| Molecular Weight | 2394.29 g/mol |
|---|
| Exact Mass | 2392.67 |
|---|
| IUPAC Name | — |
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| SMILES | O=P1(c2ccccc2)Oc2cc3c4cc2C2CCCCCCCCC5c6cc7c8cc6OP(=O)(c6ccccc6)Oc6cc9c(cc65)C5CCCCCCCCC6c%10cc2c(cc%10OP(=O)(c2ccccc2)Oc2cc%10c(cc26)C2CCCCCCCCC6c%11cc(c(cc%11OP(=O)(c%11ccccc%11)Oc%11cc(c5cc%116)OP(=O)(c5ccccc5)O9)OP(=O)(c5ccccc5)O8)C7CCCCCCCCC4c4cc2c(cc4OP(=O)(c2ccccc2)O3)OP(=O)(c2ccccc2)O%10)O1 |
|---|
| InChI | InChI=1S/C136H128O24P8/c137-161(89-49-25-17-26-50-89)145-121-81-125-109-73-105(121)97-65-41-9-1-2-10-42-66-98-107-75-111-101-69-45-13-5-3-11-43-67-99(109)113-77-117-103-71-47-15-7-8-16-48-72-104-119-79-115(101)131-87-135(119)159-168(144,96-63-39-24-40-64-96)160-136-88-132-116(80-120(104)136)102(112-76-108(98)124(84-128(112)152-166(142,156-132)94-59-35-22-36-60-94)148-162(138,90-51-27-18-28-52-90)147-123(107)83-127(111)151-165(141,155-131)93-57-33-21-34-58-93)70-46-14-6-4-12-44-68-100-110-74-106(97)122(146-161)82-126(110)150-164(140,92-55-31-20-32-56-92)154-130-86-134(118(103)78-114(100)130)158-167(143,95-61-37-23-38-62-95)157-133(117)85-129(113)153-163(139,149-125)91-53-29-19-30-54-91/h17-40,49-64,73-88,97-104H,1-16,41-48,65-72H2 |
|---|
| InChIKey | JAXLNQGIMSXGIA-UHFFFAOYSA-N |
|---|
| XLogP | 35.91 |
|---|
| TPSA | 284.24 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 24 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 168 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2394.29 |
| LogP ≤ 5 | 35.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 122205003?
The IUPAC name of CID 122205003 (CID 122205003) is not available.
What is the SMILES notation for CID 122205003?
The canonical SMILES for CID 122205003 is O=P1(c2ccccc2)Oc2cc3c4cc2C2CCCCCCCCC5c6cc7c8cc6OP(=O)(c6ccccc6)Oc6cc9c(cc65)C5CCCCCCCCC6c%10cc2c(cc%10OP(=O)(c2ccccc2)Oc2cc%10c(cc26)C2CCCCCCCCC6c%11cc(c(cc%11OP(=O)(c%11ccccc%11)Oc%11cc(c5cc%116)OP(=O)(c5ccccc5)O9)OP(=O)(c5ccccc5)O8)C7CCCCCCCCC4c4cc2c(cc4OP(=O)(c2ccccc2)O3)OP(=O)(c2ccccc2)O%10)O1.
What is the InChIKey of CID 122205003?
The InChIKey is JAXLNQGIMSXGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H128O24P8/c137-161(89-49-25-17-26-50-89)145-121-81-125-109-73-105(121)97-65-41-9-1-2-10-42-66-98-107-75-111-101-69-45-13-5-3-11-43-67-99(109)113-77-117-103-71-47-15-7-8-16-48-72-104-119-79-115(101)131-87-135(119)159-168(144,96-63-39-24-40-64-96)160-136-88-132-116(80-120(104)136)102(112-76-108(98)124(84-128(112)152-166(142,156-132)94-59-35-22-36-60-94)148-162(138,90-51-27-18-28-52-90)147-123(107)83-127(111)151-165(141,155-131)93-57-33-21-34-58-93)70-46-14-6-4-12-44-68-100-110-74-106(97)122(146-161)82-126(110)150-164(140,92-55-31-20-32-56-92)154-130-86-134(118(103)78-114(100)130)158-167(143,95-61-37-23-38-62-95)157-133(117)85-129(113)153-163(139,149-125)91-53-29-19-30-54-91/h17-40,49-64,73-88,97-104H,1-16,41-48,65-72H2.
What are the key properties of CID 122205003?
CID 122205003 has a molecular weight of 2394.29 g/mol, XLogP of 35.91, 8 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122205003 is sourced from PubChem (CID 122205003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).