3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium

C133H149I2N6O14S4- — CID 162033834

IUPAC3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium
SMILESCC1(C)c2ccccc2N(CCCCS(=O)(=O)O)C12C=Nc1c(ccc3ccccc13)O2.CC1(C)c2ccccc2N(CCCCS(=O)(=O)O)C12C=Nc1c(ccc3ccccc13)O2.CC1(C)c2ccccc2N(CCCS(=O)(=O)O)C12C=Cc1cc([N+](=O)[O-])ccc1O2.CCC(C)(C)c1ccc([I-]c2ccc(C(C)(C)CC)cc2)cc1.CCC(C)(C)c1ccc([I-]c2ccc(C(C)(C)CC)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C25H26N2O4S.2C22H30I.C21H22N2O6S.C18H15S/c2*1-24(2)20-11-5-6-12-21(20)27(15-7-8-16-32(28,29)30)25(24)17-26-23-19-10-4-3-9-18(19)13-14-22(23)31-25;2*1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;1-20(2)17-6-3-4-7-18(17)22(12-5-13-30(26,27)28)21(20)11-10-15-14-16(23(24)25)8-9-19(15)29-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2*3-6,9-14,17H,7-8,15-16H2,1-2H3,(H,28,29,30);2*9-16H,7-8H2,1-6H3;3-4,6-11,14H,5,12-13H2,1-2H3,(H,26,27,28);1-15H/q;;2*-1;;+1
InChIKeyJCJSDAJJJFTMQP-UHFFFAOYSA-N
MW2437.76 g/mol
LogP25.13
Rot. Bonds30

About 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium

3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium (PubChem CID 162033834) has the molecular formula C133H149I2N6O14S4- and a molecular weight of 2437.76 g/mol. Its IUPAC name is 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium.

Molecular Properties

Compound Name3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium
PubChem CID162033834
Molecular FormulaC133H149I2N6O14S4-
Molecular Weight2437.76 g/mol
Exact Mass2435.81
IUPAC Name3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium
SMILESCC1(C)c2ccccc2N(CCCCS(=O)(=O)O)C12C=Nc1c(ccc3ccccc13)O2.CC1(C)c2ccccc2N(CCCCS(=O)(=O)O)C12C=Nc1c(ccc3ccccc13)O2.CC1(C)c2ccccc2N(CCCS(=O)(=O)O)C12C=Cc1cc([N+](=O)[O-])ccc1O2.CCC(C)(C)c1ccc([I-]c2ccc(C(C)(C)CC)cc2)cc1.CCC(C)(C)c1ccc([I-]c2ccc(C(C)(C)CC)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C25H26N2O4S.2C22H30I.C21H22N2O6S.C18H15S/c2*1-24(2)20-11-5-6-12-21(20)27(15-7-8-16-32(28,29)30)25(24)17-26-23-19-10-4-3-9-18(19)13-14-22(23)31-25;2*1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;1-20(2)17-6-3-4-7-18(17)22(12-5-13-30(26,27)28)21(20)11-10-15-14-16(23(24)25)8-9-19(15)29-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2*3-6,9-14,17H,7-8,15-16H2,1-2H3,(H,28,29,30);2*9-16H,7-8H2,1-6H3;3-4,6-11,14H,5,12-13H2,1-2H3,(H,26,27,28);1-15H/q;;2*-1;;+1
InChIKeyJCJSDAJJJFTMQP-UHFFFAOYSA-N
XLogP25.13
TPSA268.38 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002437.76
LogP ≤ 525.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium with MolForge

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Related Compounds

ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
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CID 58852825
(2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
CID 101080415
4-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-propylbutanamide
CID 101206494
ethyl 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetate
CID 58298819
(3',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]-1'-yl)methyl 3-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)propanoate
CID 101336818
3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-[11-[11-[3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoylamino]undecyldisulfanyl]undecyl]propanamide
CID 24810727
2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethyl pyridine-4-carboxylate
CID 177481033
(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 98326474
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
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3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]
CID 102433038
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Frequently Asked Questions

What is the IUPAC name of 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium?
The IUPAC name of 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium (CID 162033834) is 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium.
What is the SMILES notation for 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium?
The canonical SMILES for 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium is CC1(C)c2ccccc2N(CCCCS(=O)(=O)O)C12C=Nc1c(ccc3ccccc13)O2.CC1(C)c2ccccc2N(CCCCS(=O)(=O)O)C12C=Nc1c(ccc3ccccc13)O2.CC1(C)c2ccccc2N(CCCS(=O)(=O)O)C12C=Cc1cc([N+](=O)[O-])ccc1O2.CCC(C)(C)c1ccc([I-]c2ccc(C(C)(C)CC)cc2)cc1.CCC(C)(C)c1ccc([I-]c2ccc(C(C)(C)CC)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium?
The InChIKey is JCJSDAJJJFTMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H26N2O4S.2C22H30I.C21H22N2O6S.C18H15S/c2*1-24(2)20-11-5-6-12-21(20)27(15-7-8-16-32(28,29)30)25(24)17-26-23-19-10-4-3-9-18(19)13-14-22(23)31-25;2*1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;1-20(2)17-6-3-4-7-18(17)22(12-5-13-30(26,27)28)21(20)11-10-15-14-16(23(24)25)8-9-19(15)29-21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2*3-6,9-14,17H,7-8,15-16H2,1-2H3,(H,28,29,30);2*9-16H,7-8H2,1-6H3;3-4,6-11,14H,5,12-13H2,1-2H3,(H,26,27,28);1-15H/q;;2*-1;;+1.
What are the key properties of 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium?
3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium has a molecular weight of 2437.76 g/mol, XLogP of 25.13, 30 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propane-1-sulfonic acid;bis(4-(3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl)butane-1-sulfonic acid);bis(1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene);triphenylsulfanium is sourced from PubChem (CID 162033834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).