3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol

C37H30N2O2S — CID 88884176

IUPAC3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol
SMILESCC1(C)c2ccccc2N(Cc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)C12C=Cc1cc(N=O)cc(S)c1O2
InChIInChI=1S/C37H30N2O2S/c1-36(2)32-10-6-7-11-33(32)39(37(36)21-20-30-22-31(38-40)23-34(42)35(30)41-37)24-25-12-14-27(15-13-25)29-18-16-28(17-19-29)26-8-4-3-5-9-26/h3-23,42H,24H2,1-2H3
InChIKeyFKBYKCDGAMASAU-UHFFFAOYSA-N
MW566.73 g/mol
LogP9.81
Rot. Bonds5

About 3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol

3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol (PubChem CID 88884176) has the molecular formula C37H30N2O2S and a molecular weight of 566.73 g/mol. Its IUPAC name is 3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol.

Molecular Properties

Compound Name3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol
PubChem CID88884176
Molecular FormulaC37H30N2O2S
Molecular Weight566.73 g/mol
Exact Mass566.20
IUPAC Name3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol
SMILESCC1(C)c2ccccc2N(Cc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)C12C=Cc1cc(N=O)cc(S)c1O2
InChIInChI=1S/C37H30N2O2S/c1-36(2)32-10-6-7-11-33(32)39(37(36)21-20-30-22-31(38-40)23-34(42)35(30)41-37)24-25-12-14-27(15-13-25)29-18-16-28(17-19-29)26-8-4-3-5-9-26/h3-23,42H,24H2,1-2H3
InChIKeyFKBYKCDGAMASAU-UHFFFAOYSA-N
XLogP9.81
TPSA41.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol?
The IUPAC name of 3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol (CID 88884176) is 3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol.
What is the SMILES notation for 3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol?
The canonical SMILES for 3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol is CC1(C)c2ccccc2N(Cc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)C12C=Cc1cc(N=O)cc(S)c1O2.
What is the InChIKey of 3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol?
The InChIKey is FKBYKCDGAMASAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O2S/c1-36(2)32-10-6-7-11-33(32)39(37(36)21-20-30-22-31(38-40)23-34(42)35(30)41-37)24-25-12-14-27(15-13-25)29-18-16-28(17-19-29)26-8-4-3-5-9-26/h3-23,42H,24H2,1-2H3.
What are the key properties of 3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol?
3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol has a molecular weight of 566.73 g/mol, XLogP of 9.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-6-nitroso-1'-[[4-(4-phenylphenyl)phenyl]methyl]spiro[chromene-2,2'-indole]-8-thiol is sourced from PubChem (CID 88884176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).