About CID 140904761
CID 140904761 (PubChem CID 140904761) has the molecular formula C138H85IrN3O6-2
and a molecular weight of 2073.43 g/mol.
Molecular Properties
| Compound Name | CID 140904761 |
|---|
| PubChem CID | 140904761 |
|---|
| Molecular Formula | C138H85IrN3O6-2 |
|---|
| Molecular Weight | 2073.43 g/mol |
|---|
| Exact Mass | 2072.61 |
|---|
| IUPAC Name | — |
|---|
| SMILES | O=c1oc2ccc(nc2)c2[c-]cc(c(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)c2ccccc2c2cc3cc(c2)c2ccccc2c2ccc(cc2-c2cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c2)c2ccc(cn2)oc(=O)c2cc1cc(c2)c(=O)oc1ccc(nc1)c1[c-]cc(c(-c2cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c2)c1)c1ccccc31.[Ir] |
|---|
| InChI | InChI=1S/C138H85N3O6.Ir/c142-136-115-79-116-81-117(80-115)138(144)147-120-57-63-135(141-87-120)102-54-60-129(132(84-102)99-45-27-42-96(66-99)111-74-107(92-36-15-5-16-37-92)69-108(75-111)93-38-17-6-18-39-93)126-51-24-21-48-123(126)114-77-112(121-46-19-22-49-124(121)127-58-52-100(133-61-55-118(145-136)85-139-133)82-130(127)97-43-25-40-94(64-97)109-70-103(88-28-7-1-8-29-88)67-104(71-109)89-30-9-2-10-31-89)76-113(78-114)122-47-20-23-50-125(122)128-59-53-101(134-62-56-119(86-140-134)146-137(116)143)83-131(128)98-44-26-41-95(65-98)110-72-105(90-32-11-3-12-33-90)68-106(73-110)91-34-13-4-14-35-91;/h1-52,55-87H;/q-2; |
|---|
| InChIKey | SKPGMKMQKIDKFB-UHFFFAOYSA-N |
|---|
| XLogP | 35.23 |
|---|
| TPSA | 129.30 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 148 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2073.43 |
| LogP ≤ 5 | 35.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze CID 140904761 with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of CID 140904761?
The IUPAC name of CID 140904761 (CID 140904761) is not available.
What is the SMILES notation for CID 140904761?
The canonical SMILES for CID 140904761 is O=c1oc2ccc(nc2)c2[c-]cc(c(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)c2ccccc2c2cc3cc(c2)c2ccccc2c2ccc(cc2-c2cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c2)c2ccc(cn2)oc(=O)c2cc1cc(c2)c(=O)oc1ccc(nc1)c1[c-]cc(c(-c2cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c2)c1)c1ccccc31.[Ir].
What is the InChIKey of CID 140904761?
The InChIKey is SKPGMKMQKIDKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H85N3O6.Ir/c142-136-115-79-116-81-117(80-115)138(144)147-120-57-63-135(141-87-120)102-54-60-129(132(84-102)99-45-27-42-96(66-99)111-74-107(92-36-15-5-16-37-92)69-108(75-111)93-38-17-6-18-39-93)126-51-24-21-48-123(126)114-77-112(121-46-19-22-49-124(121)127-58-52-100(133-61-55-118(145-136)85-139-133)82-130(127)97-43-25-40-94(64-97)109-70-103(88-28-7-1-8-29-88)67-104(71-109)89-30-9-2-10-31-89)76-113(78-114)122-47-20-23-50-125(122)128-59-53-101(134-62-56-119(86-140-134)146-137(116)143)83-131(128)98-44-26-41-95(65-98)110-72-105(90-32-11-3-12-33-90)68-106(73-110)91-34-13-4-14-35-91;/h1-52,55-87H;/q-2;.
What are the key properties of CID 140904761?
CID 140904761 has a molecular weight of 2073.43 g/mol, XLogP of 35.23, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140904761 is sourced from PubChem (CID 140904761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).