3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium

C59H49N2O7PS — CID 170901071

IUPAC3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
SMILESCCC(C)(C)c1ccc(Oc2cc(Nc3ccccc3)c3c4c(c(C(=O)c5cccc(S(=O)(=O)[O-])c5)c(=O)[nH]c24)-c2ccccc2C3=O)cc1.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32N2O7S.C19H18P/c1-4-40(2,3)24-17-19-26(20-18-24)49-31-22-30(41-25-12-6-5-7-13-25)33-34-32(28-15-8-9-16-29(28)38(33)44)35(39(45)42-36(31)34)37(43)23-11-10-14-27(21-23)50(46,47)48;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h5-22,41H,4H2,1-3H3,(H,42,45)(H,46,47,48);2-16H,1H3/q;+1/p-1
InChIKeyQOBIMCCAWBQORC-UHFFFAOYSA-M
MW961.09 g/mol
LogP11.71
Rot. Bonds12

About 3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium

3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium (PubChem CID 170901071) has the molecular formula C59H49N2O7PS and a molecular weight of 961.09 g/mol. Its IUPAC name is 3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium.

Molecular Properties

Compound Name3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
PubChem CID170901071
Molecular FormulaC59H49N2O7PS
Molecular Weight961.09 g/mol
Exact Mass960.30
IUPAC Name3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
SMILESCCC(C)(C)c1ccc(Oc2cc(Nc3ccccc3)c3c4c(c(C(=O)c5cccc(S(=O)(=O)[O-])c5)c(=O)[nH]c24)-c2ccccc2C3=O)cc1.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32N2O7S.C19H18P/c1-4-40(2,3)24-17-19-26(20-18-24)49-31-22-30(41-25-12-6-5-7-13-25)33-34-32(28-15-8-9-16-29(28)38(33)44)35(39(45)42-36(31)34)37(43)23-11-10-14-27(21-23)50(46,47)48;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h5-22,41H,4H2,1-3H3,(H,42,45)(H,46,47,48);2-16H,1H3/q;+1/p-1
InChIKeyQOBIMCCAWBQORC-UHFFFAOYSA-M
XLogP11.71
TPSA145.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.09
LogP ≤ 511.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium?
The IUPAC name of 3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium (CID 170901071) is 3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium.
What is the SMILES notation for 3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium?
The canonical SMILES for 3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium is CCC(C)(C)c1ccc(Oc2cc(Nc3ccccc3)c3c4c(c(C(=O)c5cccc(S(=O)(=O)[O-])c5)c(=O)[nH]c24)-c2ccccc2C3=O)cc1.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium?
The InChIKey is QOBIMCCAWBQORC-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H32N2O7S.C19H18P/c1-4-40(2,3)24-17-19-26(20-18-24)49-31-22-30(41-25-12-6-5-7-13-25)33-34-32(28-15-8-9-16-29(28)38(33)44)35(39(45)42-36(31)34)37(43)23-11-10-14-27(21-23)50(46,47)48;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h5-22,41H,4H2,1-3H3,(H,42,45)(H,46,47,48);2-16H,1H3/q;+1/p-1.
What are the key properties of 3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium?
3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium has a molecular weight of 961.09 g/mol, XLogP of 11.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-anilino-12-[4-(2-methylbutan-2-yl)phenoxy]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonyl]benzenesulfonate;methyl(triphenyl)phosphanium is sourced from PubChem (CID 170901071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).