1'-[[4-[(3,3-dimethyl-8'-methylsulfanyl-6'-nitrospiro[1H-indene-2,2'-chromene]-1-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]

C47H43N3O6S — CID 58520574

About 1'-[[4-[(3,3-dimethyl-8'-methylsulfanyl-6'-nitrospiro[1H-indene-2,2'-chromene]-1-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]

1'-[[4-[(3,3-dimethyl-8'-methylsulfanyl-6'-nitrospiro[1H-indene-2,2'-chromene]-1-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 58520574) has the molecular formula C47H43N3O6S and a molecular weight of 777.94 g/mol. Its IUPAC name is 1'-[[4-[(3,3-dimethyl-8'-methylsulfanyl-6'-nitrospiro[1H-indene-2,2'-chromene]-1-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

• Compound Name: 1'-[[4-[(3,3-dimethyl-8'-methylsulfanyl-6'-nitrospiro[1H-indene-2,2'-chromene]-1-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]
• PubChem CID: 58520574
• Molecular Formula: C47H43N3O6S
• Molecular Weight: 777.94 g/mol
• Exact Mass: 777.29
• IUPAC Name: 1'-[[4-[(3,3-dimethyl-8'-methylsulfanyl-6'-nitrospiro[1H-indene-2,2'-chromene]-1-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]
• SMILES: CSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)C(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(C)c3O4)cc2)c2ccccc2C1(C)C
• InChI: InChI=1S/C47H43N3O6S/c1-29-23-34(49(51)52)25-32-20-22-47(56-42(29)32)45(4,5)38-13-9-10-14-40(38)48(47)28-31-17-15-30(16-18-31)24-39-36-11-7-8-12-37(36)44(2,3)46(39)21-19-33-26-35(50(53)54)27-41(57-6)43(33)55-46/h7-23,25-27,39H,24,28H2,1-6H3
• InChIKey: CIPGARFSKIHVFS-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 107.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.94
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[[4-[(3,3-dimethyl-8'-methylsulfanyl-6'-nitrospiro[1H-indene-2,2'-chromene]-1-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?

The IUPAC name of 1'-[[4-[(3,3-dimethyl-8'-methylsulfanyl-6'-nitrospiro[1H-indene-2,2'-chromene]-1-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 58520574) is 1'-[[4-[(3,3-dimethyl-8'-methylsulfanyl-6'-nitrospiro[1H-indene-2,2'-chromene]-1-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole].

What is the SMILES notation for 1'-[[4-[(3,3-dimethyl-8'-methylsulfanyl-6'-nitrospiro[1H-indene-2,2'-chromene]-1-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?

The canonical SMILES for 1'-[[4-[(3,3-dimethyl-8'-methylsulfanyl-6'-nitrospiro[1H-indene-2,2'-chromene]-1-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] is CSc1cc([N+](=O)[O-])cc2c1OC1(C=C2)C(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(C)c3O4)cc2)c2ccccc2C1(C)C.

What is the InChIKey of 1'-[[4-[(3,3-dimethyl-8'-methylsulfanyl-6'-nitrospiro[1H-indene-2,2'-chromene]-1-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?

The InChIKey is CIPGARFSKIHVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43N3O6S/c1-29-23-34(49(51)52)25-32-20-22-47(56-42(29)32)45(4,5)38-13-9-10-14-40(38)48(47)28-31-17-15-30(16-18-31)24-39-36-11-7-8-12-37(36)44(2,3)46(39)21-19-33-26-35(50(53)54)27-41(57-6)43(33)55-46/h7-23,25-27,39H,24,28H2,1-6H3.

What are the key properties of 1'-[[4-[(3,3-dimethyl-8'-methylsulfanyl-6'-nitrospiro[1H-indene-2,2'-chromene]-1-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole]?

1'-[[4-[(3,3-dimethyl-8'-methylsulfanyl-6'-nitrospiro[1H-indene-2,2'-chromene]-1-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 777.94 g/mol, XLogP of 11.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[4-[(3,3-dimethyl-8'-methylsulfanyl-6'-nitrospiro[1H-indene-2,2'-chromene]-1-yl)methyl]phenyl]methyl]-3',3',8-trimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 58520574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).