29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione

C56H41N3O3 — CID 59464615

IUPAC29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione
SMILESCc1cc2c3c(cc(C)c4c5ccc6c7c(C)cc8c9c(cc(C)c(c%10ccc(c1c34)c5c%106)c79)c(=O)n1c3ccccc3nc81)C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O
InChIInChI=1S/C56H41N3O3/c1-24(2)30-12-11-13-31(25(3)4)52(30)59-55(61)38-22-28(7)44-34-18-16-32-42-26(5)20-36-48-37(54(60)58-41-15-10-9-14-40(41)57-53(36)58)21-27(6)43(50(42)48)33-17-19-35(47(34)46(32)33)45-29(8)23-39(56(59)62)49(38)51(44)45/h9-25H,1-8H3
InChIKeyGMTMAISLXQTJFO-UHFFFAOYSA-N
MW803.96 g/mol
LogP13.67
Rot. Bonds3

About 29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione

29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione (PubChem CID 59464615) has the molecular formula C56H41N3O3 and a molecular weight of 803.96 g/mol. Its IUPAC name is 29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione.

Molecular Properties

Compound Name29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione
PubChem CID59464615
Molecular FormulaC56H41N3O3
Molecular Weight803.96 g/mol
Exact Mass803.31
IUPAC Name29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione
SMILESCc1cc2c3c(cc(C)c4c5ccc6c7c(C)cc8c9c(cc(C)c(c%10ccc(c1c34)c5c%106)c79)c(=O)n1c3ccccc3nc81)C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O
InChIInChI=1S/C56H41N3O3/c1-24(2)30-12-11-13-31(25(3)4)52(30)59-55(61)38-22-28(7)44-34-18-16-32-42-26(5)20-36-48-37(54(60)58-41-15-10-9-14-40(41)57-53(36)58)21-27(6)43(50(42)48)33-17-19-35(47(34)46(32)33)45-29(8)23-39(56(59)62)49(38)51(44)45/h9-25H,1-8H3
InChIKeyGMTMAISLXQTJFO-UHFFFAOYSA-N
XLogP13.67
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.96
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione with MolForge

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Related Compounds

11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 123781168
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
29-phenyl-11,18,29-triazaundecacyclo[18.15.1.14,31.02,7.03,33.09,36.010,18.012,17.022,35.025,34.027,32]heptatriaconta-1,3(33),4(37),5,7,9(36),10,12,14,16,20,22(35),25(34),26,31-pentadecaene-19,28,30-trione
CID 145192270
21,40-dibromo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,17,20,22,24,26,28,30,34(38),35-octadecaene-15,33-dione
CID 25007098
18,21,36,40-tetrakis(4-methylphenoxy)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,16,18,20,22,24,26,28,30,34,37-octadecaene-15,33-dione
CID 59194252
11-(9,10-dioxoanthracen-2-yl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 71601604
22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione
CID 89336942
7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(2-propan-2-ylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 135251979
16-[2,6-di(propan-2-yl)phenyl]-5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102307160
tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate
CID 102082886
ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione
CID 91337462
9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 123182540

Frequently Asked Questions

What is the IUPAC name of 29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione?
The IUPAC name of 29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione (CID 59464615) is 29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione.
What is the SMILES notation for 29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione?
The canonical SMILES for 29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione is Cc1cc2c3c(cc(C)c4c5ccc6c7c(C)cc8c9c(cc(C)c(c%10ccc(c1c34)c5c%106)c79)c(=O)n1c3ccccc3nc81)C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O.
What is the InChIKey of 29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione?
The InChIKey is GMTMAISLXQTJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41N3O3/c1-24(2)30-12-11-13-31(25(3)4)52(30)59-55(61)38-22-28(7)44-34-18-16-32-42-26(5)20-36-48-37(54(60)58-41-15-10-9-14-40(41)57-53(36)58)21-27(6)43(50(42)48)33-17-19-35(47(34)46(32)33)45-29(8)23-39(56(59)62)49(38)51(44)45/h9-25H,1-8H3.
What are the key properties of 29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione?
29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione has a molecular weight of 803.96 g/mol, XLogP of 13.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 29-[2,6-di(propan-2-yl)phenyl]-18,33,41,43-tetramethyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione is sourced from PubChem (CID 59464615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).