1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]

C63H54N6O9 — CID 58177731

IUPAC1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCC1(C)c2ccccc2N(Cc2cc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])ccc3O4)cc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])ccc3O4)c2)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C63H54N6O9/c1-58(2)49-13-7-10-16-52(49)64(61(58)28-25-43-34-46(67(70)71)19-22-55(43)76-61)37-40-31-41(38-65-53-17-11-8-14-50(53)59(3,4)62(65)29-26-44-35-47(68(72)73)20-23-56(44)77-62)33-42(32-40)39-66-54-18-12-9-15-51(54)60(5,6)63(66)30-27-45-36-48(69(74)75)21-24-57(45)78-63/h7-36H,37-39H2,1-6H3
InChIKeyXWKNAZZGBNEXKF-UHFFFAOYSA-N
MW1039.16 g/mol
LogP13.71
Rot. Bonds9

About 1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]

1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 58177731) has the molecular formula C63H54N6O9 and a molecular weight of 1039.16 g/mol. Its IUPAC name is 1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID58177731
Molecular FormulaC63H54N6O9
Molecular Weight1039.16 g/mol
Exact Mass1038.40
IUPAC Name1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCC1(C)c2ccccc2N(Cc2cc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])ccc3O4)cc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])ccc3O4)c2)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C63H54N6O9/c1-58(2)49-13-7-10-16-52(49)64(61(58)28-25-43-34-46(67(70)71)19-22-55(43)76-61)37-40-31-41(38-65-53-17-11-8-14-50(53)59(3,4)62(65)29-26-44-35-47(68(72)73)20-23-56(44)77-62)33-42(32-40)39-66-54-18-12-9-15-51(54)60(5,6)63(66)30-27-45-36-48(69(74)75)21-24-57(45)78-63/h7-36H,37-39H2,1-6H3
InChIKeyXWKNAZZGBNEXKF-UHFFFAOYSA-N
XLogP13.71
TPSA166.83 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.16
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]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'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 58177731) is 1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is CC1(C)c2ccccc2N(Cc2cc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])ccc3O4)cc(CN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])ccc3O4)c2)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is XWKNAZZGBNEXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H54N6O9/c1-58(2)49-13-7-10-16-52(49)64(61(58)28-25-43-34-46(67(70)71)19-22-55(43)76-61)37-40-31-41(38-65-53-17-11-8-14-50(53)59(3,4)62(65)29-26-44-35-47(68(72)73)20-23-56(44)77-62)33-42(32-40)39-66-54-18-12-9-15-51(54)60(5,6)63(66)30-27-45-36-48(69(74)75)21-24-57(45)78-63/h7-36H,37-39H2,1-6H3.
What are the key properties of 1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 1039.16 g/mol, XLogP of 13.71, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[3,5-bis[(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 58177731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).