About 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]
3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole] (PubChem CID 70673444) has the molecular formula C38H32N2O3S
and a molecular weight of 596.75 g/mol. Its IUPAC name is 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole].
Molecular Properties
| Compound Name | 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole] |
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| PubChem CID | 70673444 |
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| Molecular Formula | C38H32N2O3S |
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| Molecular Weight | 596.75 g/mol |
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| Exact Mass | 596.21 |
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| IUPAC Name | 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole] |
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| SMILES | CSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccccc2C1(C)C |
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| InChI | InChI=1S/C38H32N2O3S/c1-37(2)33-11-7-8-12-34(33)39(38(37)22-21-31-23-32(40(41)42)24-35(44-3)36(31)43-38)25-26-13-15-28(16-14-26)30-19-17-29(18-20-30)27-9-5-4-6-10-27/h4-24H,25H2,1-3H3 |
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| InChIKey | XQGJZEQVNZQLBM-UHFFFAOYSA-N |
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| XLogP | 9.75 |
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| TPSA | 55.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 596.75 |
| LogP ≤ 5 | 9.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]?
The IUPAC name of 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole] (CID 70673444) is 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole].
What is the SMILES notation for 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]?
The canonical SMILES for 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole] is CSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccccc2C1(C)C.
What is the InChIKey of 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]?
The InChIKey is XQGJZEQVNZQLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O3S/c1-37(2)33-11-7-8-12-34(33)39(38(37)22-21-31-23-32(40(41)42)24-35(44-3)36(31)43-38)25-26-13-15-28(16-14-26)30-19-17-29(18-20-30)27-9-5-4-6-10-27/h4-24H,25H2,1-3H3.
What are the key properties of 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]?
3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole] has a molecular weight of 596.75 g/mol, XLogP of 9.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-8-methylsulfanyl-6-nitro-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole] is sourced from PubChem (CID 70673444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).