2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane

C62H57N2O3PS — CID 144525069

IUPAC2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane
SMILESCC.CP1c2cccc3c4ccccc4c(=O)c4ccc(nc4c23)C2(c3ccc4c(=O)c5ccccc5c5cccc1c5c4n3)c1cc(C(C)(C)C)ccc1Oc1ccc(C(C)(C)C)cc12.CSC
InChIInChI=1S/C58H45N2O3P.C2H6S.C2H6/c1-56(2,3)32-22-26-44-42(30-32)58(43-31-33(57(4,5)6)23-27-45(43)63-44)48-28-24-40-52(59-48)50-36(34-14-8-10-16-38(34)54(40)61)18-12-20-46(50)64(7)47-21-13-19-37-35-15-9-11-17-39(35)55(62)41-25-29-49(58)60-53(41)51(37)47;1-3-2;1-2/h8-31H,1-7H3;1-2H3;1-2H3
InChIKeyISEINMXHZRVJCY-UHFFFAOYSA-N
MW941.19 g/mol
LogP14.58
Rot. Bonds

About 2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane

2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane (PubChem CID 144525069) has the molecular formula C62H57N2O3PS and a molecular weight of 941.19 g/mol. Its IUPAC name is 2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane.

Molecular Properties

Compound Name2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane
PubChem CID144525069
Molecular FormulaC62H57N2O3PS
Molecular Weight941.19 g/mol
Exact Mass940.38
IUPAC Name2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane
SMILESCC.CP1c2cccc3c4ccccc4c(=O)c4ccc(nc4c23)C2(c3ccc4c(=O)c5ccccc5c5cccc1c5c4n3)c1cc(C(C)(C)C)ccc1Oc1ccc(C(C)(C)C)cc12.CSC
InChIInChI=1S/C58H45N2O3P.C2H6S.C2H6/c1-56(2,3)32-22-26-44-42(30-32)58(43-31-33(57(4,5)6)23-27-45(43)63-44)48-28-24-40-52(59-48)50-36(34-14-8-10-16-38(34)54(40)61)18-12-20-46(50)64(7)47-21-13-19-37-35-15-9-11-17-39(35)55(62)41-25-29-49(58)60-53(41)51(37)47;1-3-2;1-2/h8-31H,1-7H3;1-2H3;1-2H3
InChIKeyISEINMXHZRVJCY-UHFFFAOYSA-N
XLogP14.58
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.19
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane?
The IUPAC name of 2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane (CID 144525069) is 2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane.
What is the SMILES notation for 2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane?
The canonical SMILES for 2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane is CC.CP1c2cccc3c4ccccc4c(=O)c4ccc(nc4c23)C2(c3ccc4c(=O)c5ccccc5c5cccc1c5c4n3)c1cc(C(C)(C)C)ccc1Oc1ccc(C(C)(C)C)cc12.CSC.
What is the InChIKey of 2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane?
The InChIKey is ISEINMXHZRVJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45N2O3P.C2H6S.C2H6/c1-56(2,3)32-22-26-44-42(30-32)58(43-31-33(57(4,5)6)23-27-45(43)63-44)48-28-24-40-52(59-48)50-36(34-14-8-10-16-38(34)54(40)61)18-12-20-46(50)64(7)47-21-13-19-37-35-15-9-11-17-39(35)55(62)41-25-29-49(58)60-53(41)51(37)47;1-3-2;1-2/h8-31H,1-7H3;1-2H3;1-2H3.
What are the key properties of 2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane?
2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane has a molecular weight of 941.19 g/mol, XLogP of 14.58, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-ditert-butyl-19-methylspiro[35,40-diaza-19-phosphanonacyclo[18.14.3.33,14.08,13.024,37.025,30.032,36.06,39.018,38]tetraconta-1(35),3(40),4,6(39),8,10,12,14(38),15,17,20,22,24(37),25,27,29,32(36),33-octadecaene-2,9'-xanthene]-7,31-dione;ethane;methylsulfanylmethane is sourced from PubChem (CID 144525069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).