5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]

C37H52Br2N2O4 — CID 11104624

IUPAC5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]
SMILESCCCCCCCCCCCCCCCCCCN1c2c(Br)cc(Br)cc2C(C)(C)C12C=Cc1cc(OC)cc([N+](=O)[O-])c1O2
InChIInChI=1S/C37H52Br2N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-40-34-31(25-29(38)26-32(34)39)36(2,3)37(40)22-21-28-24-30(44-4)27-33(41(42)43)35(28)45-37/h21-22,24-27H,5-20,23H2,1-4H3
InChIKeyPLLOZFNJONIRLZ-UHFFFAOYSA-N
MW748.64 g/mol
LogP12.29
Rot. Bonds19

About 5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]

5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole] (PubChem CID 11104624) has the molecular formula C37H52Br2N2O4 and a molecular weight of 748.64 g/mol. Its IUPAC name is 5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole].

Molecular Properties

Compound Name5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]
PubChem CID11104624
Molecular FormulaC37H52Br2N2O4
Molecular Weight748.64 g/mol
Exact Mass746.23
IUPAC Name5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]
SMILESCCCCCCCCCCCCCCCCCCN1c2c(Br)cc(Br)cc2C(C)(C)C12C=Cc1cc(OC)cc([N+](=O)[O-])c1O2
InChIInChI=1S/C37H52Br2N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-40-34-31(25-29(38)26-32(34)39)36(2,3)37(40)22-21-28-24-30(44-4)27-33(41(42)43)35(28)45-37/h21-22,24-27H,5-20,23H2,1-4H3
InChIKeyPLLOZFNJONIRLZ-UHFFFAOYSA-N
XLogP12.29
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.64
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]
CID 11734641
(2R)-6-methoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
CID 1100892
6-methoxy-1',3',3',6'-tetramethyl-8-nitrospiro[chromene-2,2'-indole]
CID 19083794
1'-butyl-5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 138621040
3',3',7'-trimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]
CID 70396532
(2S)-1'-hexyl-3',3'-dimethyl-6-nitro-8-(pyridin-1-ium-1-ylmethyl)spiro[chromene-2,2'-indole]
CID 177468773
1-hexyl-5,7,8'-trimethoxy-3,3-dimethyl-6'-nitrospiro[indole-2,2'-thiochromene]
CID 15597268
2-(8-bromo-3',3'-dimethyl-5',6-dinitrospiro[chromene-2,2'-indole]-1'-yl)ethanol
CID 3104860
8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene]
CID 19743119
(2S)-8-bromo-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 6999379
4',7'-dimethoxy-1',3',3'-trimethyl-8-nitrospiro[chromene-2,2'-indole]
CID 19084109
3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid
CID 71340248

Frequently Asked Questions

What is the IUPAC name of 5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]?
The IUPAC name of 5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole] (CID 11104624) is 5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole].
What is the SMILES notation for 5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]?
The canonical SMILES for 5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole] is CCCCCCCCCCCCCCCCCCN1c2c(Br)cc(Br)cc2C(C)(C)C12C=Cc1cc(OC)cc([N+](=O)[O-])c1O2.
What is the InChIKey of 5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]?
The InChIKey is PLLOZFNJONIRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52Br2N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-40-34-31(25-29(38)26-32(34)39)36(2,3)37(40)22-21-28-24-30(44-4)27-33(41(42)43)35(28)45-37/h21-22,24-27H,5-20,23H2,1-4H3.
What are the key properties of 5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]?
5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole] has a molecular weight of 748.64 g/mol, XLogP of 12.29, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5',7'-dibromo-6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 11104624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).