11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone

C60H34N2O4 — CID 130206612

IUPAC11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone
SMILESCC(C)N1C(=O)c2ccc3c4ccc5c6ccc7c8ccc9c%10ccc%11c%12c(ccc(c%13ccc(c%14ccc(c%15ccc(c%16ccc(c2c3%16)C1=O)c4c5%15)c6c7%14)c8c9%13)c%12%10)C(=O)N(C(C)C)C%11=O
InChIInChI=1S/C60H34N2O4/c1-25(2)61-57(63)43-21-17-39-35-13-9-31-27-5-7-29-33-11-15-37-41-19-23-45-56-46(60(66)62(26(3)4)59(45)65)24-20-42(54(41)56)38-16-12-34(50(33)52(37)38)30-8-6-28(47(27)48(29)30)32-10-14-36(51(35)49(31)32)40-18-22-44(58(61)64)55(43)53(39)40/h5-26H,1-4H3
InChIKeyUJJQNXNGTRDBOF-UHFFFAOYSA-N
MW846.94 g/mol
LogP14.44
Rot. Bonds2

About 11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone

11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone (PubChem CID 130206612) has the molecular formula C60H34N2O4 and a molecular weight of 846.94 g/mol. Its IUPAC name is 11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone.

Molecular Properties

Compound Name11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone
PubChem CID130206612
Molecular FormulaC60H34N2O4
Molecular Weight846.94 g/mol
Exact Mass846.25
IUPAC Name11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone
SMILESCC(C)N1C(=O)c2ccc3c4ccc5c6ccc7c8ccc9c%10ccc%11c%12c(ccc(c%13ccc(c%14ccc(c%15ccc(c%16ccc(c2c3%16)C1=O)c4c5%15)c6c7%14)c8c9%13)c%12%10)C(=O)N(C(C)C)C%11=O
InChIInChI=1S/C60H34N2O4/c1-25(2)61-57(63)43-21-17-39-35-13-9-31-27-5-7-29-33-11-15-37-41-19-23-45-56-46(60(66)62(26(3)4)59(45)65)24-20-42(54(41)56)38-16-12-34(50(33)52(37)38)30-8-6-28(47(27)48(29)30)32-10-14-36(51(35)49(31)32)40-18-22-44(58(61)64)55(43)53(39)40/h5-26H,1-4H3
InChIKeyUJJQNXNGTRDBOF-UHFFFAOYSA-N
XLogP14.44
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.94
LogP ≤ 514.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone?
The IUPAC name of 11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone (CID 130206612) is 11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone.
What is the SMILES notation for 11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone?
The canonical SMILES for 11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone is CC(C)N1C(=O)c2ccc3c4ccc5c6ccc7c8ccc9c%10ccc%11c%12c(ccc(c%13ccc(c%14ccc(c%15ccc(c%16ccc(c2c3%16)C1=O)c4c5%15)c6c7%14)c8c9%13)c%12%10)C(=O)N(C(C)C)C%11=O.
What is the InChIKey of 11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone?
The InChIKey is UJJQNXNGTRDBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N2O4/c1-25(2)61-57(63)43-21-17-39-35-13-9-31-27-5-7-29-33-11-15-37-41-19-23-45-56-46(60(66)62(26(3)4)59(45)65)24-20-42(54(41)56)38-16-12-34(50(33)52(37)38)30-8-6-28(47(27)48(29)30)32-10-14-36(51(35)49(31)32)40-18-22-44(58(61)64)55(43)53(39)40/h5-26H,1-4H3.
What are the key properties of 11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone?
11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone has a molecular weight of 846.94 g/mol, XLogP of 14.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,34-di(propan-2-yl)-11,34-diazahexadecacyclo[22.22.2.22,5.26,9.225,28.229,32.03,20.04,17.07,16.08,13.021,47.026,43.027,40.030,39.031,36.044,48]hexapentaconta-1(47),2,4,6,8,13,15,17,19,21,23,25(52),26(43),27(40),28(51),29(50),30(39),31(36),32(49),37,41,44(48),45,53,55-pentacosaene-10,12,33,35-tetrone is sourced from PubChem (CID 130206612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).