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

C50H42N4O6 — CID 58177723

IUPAC1'-[[4-[4-[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCC1(C)c2ccccc2N(Cc2ccc(-c3ccc(CN4c5ccccc5C(C)(C)C45C=Cc4cc([N+](=O)[O-])ccc4O5)cc3)cc2)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C50H42N4O6/c1-47(2)41-9-5-7-11-43(41)51(49(47)27-25-37-29-39(53(55)56)21-23-45(37)59-49)31-33-13-17-35(18-14-33)36-19-15-34(16-20-36)32-52-44-12-8-6-10-42(44)48(3,4)50(52)28-26-38-30-40(54(57)58)22-24-46(38)60-50/h5-30H,31-32H2,1-4H3
InChIKeyFXYPCSWRWHAQJI-UHFFFAOYSA-N
MW794.91 g/mol
LogP11.37
Rot. Bonds7

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

1'-[[4-[4-[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 58177723) has the molecular formula C50H42N4O6 and a molecular weight of 794.91 g/mol. Its IUPAC name is 1'-[[4-[4-[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1'-[[4-[4-[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID58177723
Molecular FormulaC50H42N4O6
Molecular Weight794.91 g/mol
Exact Mass794.31
IUPAC Name1'-[[4-[4-[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCC1(C)c2ccccc2N(Cc2ccc(-c3ccc(CN4c5ccccc5C(C)(C)C45C=Cc4cc([N+](=O)[O-])ccc4O5)cc3)cc2)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C50H42N4O6/c1-47(2)41-9-5-7-11-43(41)51(49(47)27-25-37-29-39(53(55)56)21-23-45(37)59-49)31-33-13-17-35(18-14-33)36-19-15-34(16-20-36)32-52-44-12-8-6-10-42(44)48(3,4)50(52)28-26-38-30-40(54(57)58)22-24-46(38)60-50/h5-30H,31-32H2,1-4H3
InChIKeyFXYPCSWRWHAQJI-UHFFFAOYSA-N
XLogP11.37
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.91
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1'-[[4-[4-[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-[4-[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 1'-[[4-[4-[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 58177723) is 1'-[[4-[4-[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 1'-[[4-[4-[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 1'-[[4-[4-[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is CC1(C)c2ccccc2N(Cc2ccc(-c3ccc(CN4c5ccccc5C(C)(C)C45C=Cc4cc([N+](=O)[O-])ccc4O5)cc3)cc2)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 1'-[[4-[4-[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is FXYPCSWRWHAQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N4O6/c1-47(2)41-9-5-7-11-43(41)51(49(47)27-25-37-29-39(53(55)56)21-23-45(37)59-49)31-33-13-17-35(18-14-33)36-19-15-34(16-20-36)32-52-44-12-8-6-10-42(44)48(3,4)50(52)28-26-38-30-40(54(57)58)22-24-46(38)60-50/h5-30H,31-32H2,1-4H3.
What are the key properties of 1'-[[4-[4-[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
1'-[[4-[4-[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 794.91 g/mol, XLogP of 11.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-[4-[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 58177723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).