1'-[[4-[[3',3'-dimethyl-8-(4-methyloctan-4-yl)-6-nitrospiro[chromene-2,2'-indole]-1'-yl]methyl]phenyl]methyl]-3',3'-dimethyl-8-(2-methylpentan-2-yl)-6-nitrospiro[chromene-2,2'-indole]

C59H68N4O6 — CID 89135851

About 1'-[[4-[[3',3'-dimethyl-8-(4-methyloctan-4-yl)-6-nitrospiro[chromene-2,2'-indole]-1'-yl]methyl]phenyl]methyl]-3',3'-dimethyl-8-(2-methylpentan-2-yl)-6-nitrospiro[chromene-2,2'-indole]

1'-[[4-[[3',3'-dimethyl-8-(4-methyloctan-4-yl)-6-nitrospiro[chromene-2,2'-indole]-1'-yl]methyl]phenyl]methyl]-3',3'-dimethyl-8-(2-methylpentan-2-yl)-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 89135851) has the molecular formula C59H68N4O6 and a molecular weight of 929.21 g/mol. Its IUPAC name is 1'-[[4-[[3',3'-dimethyl-8-(4-methyloctan-4-yl)-6-nitrospiro[chromene-2,2'-indole]-1'-yl]methyl]phenyl]methyl]-3',3'-dimethyl-8-(2-methylpentan-2-yl)-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

• Compound Name: 1'-[[4-[[3',3'-dimethyl-8-(4-methyloctan-4-yl)-6-nitrospiro[chromene-2,2'-indole]-1'-yl]methyl]phenyl]methyl]-3',3'-dimethyl-8-(2-methylpentan-2-yl)-6-nitrospiro[chromene-2,2'-indole]
• PubChem CID: 89135851
• Molecular Formula: C59H68N4O6
• Molecular Weight: 929.21 g/mol
• Exact Mass: 928.51
• IUPAC Name: 1'-[[4-[[3',3'-dimethyl-8-(4-methyloctan-4-yl)-6-nitrospiro[chromene-2,2'-indole]-1'-yl]methyl]phenyl]methyl]-3',3'-dimethyl-8-(2-methylpentan-2-yl)-6-nitrospiro[chromene-2,2'-indole]
• SMILES: CCCCC(C)(CCC)c1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(C(C)(C)CCC)c3O4)cc2)c2ccccc2C1(C)C
• InChI: InChI=1S/C59H68N4O6/c1-11-14-31-57(10,30-13-3)49-37-45(63(66)67)35-43-28-33-59(69-53(43)49)56(8,9)47-20-16-18-22-51(47)61(59)39-41-25-23-40(24-26-41)38-60-50-21-17-15-19-46(50)55(6,7)58(60)32-27-42-34-44(62(64)65)36-48(52(42)68-58)54(4,5)29-12-2/h15-28,32-37H,11-14,29-31,38-39H2,1-10H3
• InChIKey: WWYVIHOGHHAYJG-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 111.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.21
LogP ≤ 5	15.03
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-(4-methyloctan-4-yl)-6-nitrospiro[chromene-2,2'-indole]-1'-yl]methyl]phenyl]methyl]-3',3'-dimethyl-8-(2-methylpentan-2-yl)-6-nitrospiro[chromene-2,2'-indole]?

The IUPAC name of 1'-[[4-[[3',3'-dimethyl-8-(4-methyloctan-4-yl)-6-nitrospiro[chromene-2,2'-indole]-1'-yl]methyl]phenyl]methyl]-3',3'-dimethyl-8-(2-methylpentan-2-yl)-6-nitrospiro[chromene-2,2'-indole] (CID 89135851) is 1'-[[4-[[3',3'-dimethyl-8-(4-methyloctan-4-yl)-6-nitrospiro[chromene-2,2'-indole]-1'-yl]methyl]phenyl]methyl]-3',3'-dimethyl-8-(2-methylpentan-2-yl)-6-nitrospiro[chromene-2,2'-indole].

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

The canonical SMILES for 1'-[[4-[[3',3'-dimethyl-8-(4-methyloctan-4-yl)-6-nitrospiro[chromene-2,2'-indole]-1'-yl]methyl]phenyl]methyl]-3',3'-dimethyl-8-(2-methylpentan-2-yl)-6-nitrospiro[chromene-2,2'-indole] is CCCCC(C)(CCC)c1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])cc(C(C)(C)CCC)c3O4)cc2)c2ccccc2C1(C)C.

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

The InChIKey is WWYVIHOGHHAYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H68N4O6/c1-11-14-31-57(10,30-13-3)49-37-45(63(66)67)35-43-28-33-59(69-53(43)49)56(8,9)47-20-16-18-22-51(47)61(59)39-41-25-23-40(24-26-41)38-60-50-21-17-15-19-46(50)55(6,7)58(60)32-27-42-34-44(62(64)65)36-48(52(42)68-58)54(4,5)29-12-2/h15-28,32-37H,11-14,29-31,38-39H2,1-10H3.

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

1'-[[4-[[3',3'-dimethyl-8-(4-methyloctan-4-yl)-6-nitrospiro[chromene-2,2'-indole]-1'-yl]methyl]phenyl]methyl]-3',3'-dimethyl-8-(2-methylpentan-2-yl)-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 929.21 g/mol, XLogP of 15.03, 15 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-(4-methyloctan-4-yl)-6-nitrospiro[chromene-2,2'-indole]-1'-yl]methyl]phenyl]methyl]-3',3'-dimethyl-8-(2-methylpentan-2-yl)-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 89135851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).