5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

C64H62INO5 — CID 11366708

IUPAC5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
SMILESCC(C)c1cc(I)cc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4cccc5c(Oc6ccc(C(C)(C)C)cc6)ccc(c6c(Oc7ccc(C(C)(C)C)cc7)cc(c2c36)C1=O)c54
InChIInChI=1S/C64H62INO5/c1-35(2)47-31-40(65)32-48(36(3)4)59(47)66-60(67)49-33-52(70-42-25-19-38(20-26-42)63(8,9)10)56-45-16-14-15-44-51(69-41-23-17-37(18-24-41)62(5,6)7)30-29-46(54(44)45)57-53(34-50(61(66)68)55(49)58(56)57)71-43-27-21-39(22-28-43)64(11,12)13/h14-36H,1-13H3
InChIKeyRFRPXJGVDBDBJP-UHFFFAOYSA-N
MW1052.11 g/mol
LogP18.66
Rot. Bonds9

About 5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (PubChem CID 11366708) has the molecular formula C64H62INO5 and a molecular weight of 1052.11 g/mol. Its IUPAC name is 5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.

Molecular Properties

Compound Name5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
PubChem CID11366708
Molecular FormulaC64H62INO5
Molecular Weight1052.11 g/mol
Exact Mass1051.37
IUPAC Name5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
SMILESCC(C)c1cc(I)cc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4cccc5c(Oc6ccc(C(C)(C)C)cc6)ccc(c6c(Oc7ccc(C(C)(C)C)cc7)cc(c2c36)C1=O)c54
InChIInChI=1S/C64H62INO5/c1-35(2)47-31-40(65)32-48(36(3)4)59(47)66-60(67)49-33-52(70-42-25-19-38(20-26-42)63(8,9)10)56-45-16-14-15-44-51(69-41-23-17-37(18-24-41)62(5,6)7)30-29-46(54(44)45)57-53(34-50(61(66)68)55(49)58(56)57)71-43-27-21-39(22-28-43)64(11,12)13/h14-36H,1-13H3
InChIKeyRFRPXJGVDBDBJP-UHFFFAOYSA-N
XLogP18.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.11
LogP ≤ 518.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione with MolForge

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Related Compounds

16-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-5-(4-tert-butylphenoxy)-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 20812919
7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[4-[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyphenoxy]-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 59847159
23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone
CID 166593009
7,18-bis[4-bromo-2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-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 101417616
19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione
CID 174355412
5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 102220344
30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaene-12,25,27-trione
CID 101123758
5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 87694785
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
5-[2-[4-(dimethylamino)phenyl]ethynyl]-16-[2,6-di(propan-2-yl)phenyl]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 140531131
7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-hydroxyphenoxy)-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 101354767
3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid
CID 155761025

Frequently Asked Questions

What is the IUPAC name of 5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
The IUPAC name of 5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (CID 11366708) is 5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.
What is the SMILES notation for 5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
The canonical SMILES for 5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is CC(C)c1cc(I)cc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4cccc5c(Oc6ccc(C(C)(C)C)cc6)ccc(c6c(Oc7ccc(C(C)(C)C)cc7)cc(c2c36)C1=O)c54.
What is the InChIKey of 5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
The InChIKey is RFRPXJGVDBDBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62INO5/c1-35(2)47-31-40(65)32-48(36(3)4)59(47)66-60(67)49-33-52(70-42-25-19-38(20-26-42)63(8,9)10)56-45-16-14-15-44-51(69-41-23-17-37(18-24-41)62(5,6)7)30-29-46(54(44)45)57-53(34-50(61(66)68)55(49)58(56)57)71-43-27-21-39(22-28-43)64(11,12)13/h14-36H,1-13H3.
What are the key properties of 5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?
5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione has a molecular weight of 1052.11 g/mol, XLogP of 18.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is sourced from PubChem (CID 11366708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).