21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone

C66H53N7O8 — CID 132967251

IUPAC21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone
SMILESCC(C)(C)c1ccc(C#Cc2cc3ccccc3c3c2OCC(=O)Nc2cccc(n2)NC(=O)c2cc(cc([N+](=O)[O-])c2)C(=O)Nc2cccc(n2)NC(=O)COc2c(C#Cc4ccc(C(C)(C)C)cc4)cc4ccccc4c2-3)cc1
InChIInChI=1S/C66H53N7O8/c1-65(2,3)48-29-23-40(24-30-48)21-27-44-33-42-13-7-9-15-51(42)59-60-52-16-10-8-14-43(52)34-45(28-22-41-25-31-49(32-26-41)66(4,5)6)62(60)81-39-58(75)70-54-18-12-20-56(68-54)72-64(77)47-35-46(36-50(37-47)73(78)79)63(76)71-55-19-11-17-53(67-55)69-57(74)38-80-61(44)59/h7-20,23-26,29-37H,38-39H2,1-6H3,(H2,67,69,71,74,76)(H2,68,70,72,75,77)
InChIKeyHNDSKOJDDXFSOQ-UHFFFAOYSA-N
MW1072.19 g/mol
LogP12.61
Rot. Bonds1

About 21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone

21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone (PubChem CID 132967251) has the molecular formula C66H53N7O8 and a molecular weight of 1072.19 g/mol. Its IUPAC name is 21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone.

Molecular Properties

Compound Name21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone
PubChem CID132967251
Molecular FormulaC66H53N7O8
Molecular Weight1072.19 g/mol
Exact Mass1071.40
IUPAC Name21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone
SMILESCC(C)(C)c1ccc(C#Cc2cc3ccccc3c3c2OCC(=O)Nc2cccc(n2)NC(=O)c2cc(cc([N+](=O)[O-])c2)C(=O)Nc2cccc(n2)NC(=O)COc2c(C#Cc4ccc(C(C)(C)C)cc4)cc4ccccc4c2-3)cc1
InChIInChI=1S/C66H53N7O8/c1-65(2,3)48-29-23-40(24-30-48)21-27-44-33-42-13-7-9-15-51(42)59-60-52-16-10-8-14-43(52)34-45(28-22-41-25-31-49(32-26-41)66(4,5)6)62(60)81-39-58(75)70-54-18-12-20-56(68-54)72-64(77)47-35-46(36-50(37-47)73(78)79)63(76)71-55-19-11-17-53(67-55)69-57(74)38-80-61(44)59/h7-20,23-26,29-37H,38-39H2,1-6H3,(H2,67,69,71,74,76)(H2,68,70,72,75,77)
InChIKeyHNDSKOJDDXFSOQ-UHFFFAOYSA-N
XLogP12.61
TPSA203.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.19
LogP ≤ 512.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone with MolForge

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Related Compounds

dimethyl 6-nitro-3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-21,38-dicarboxylate
CID 25139572
2-(4-tert-butylphenyl)-8-nitro-3H-quinazolin-4-one
CID 172677792
1,8-di(anthracen-9-yl)-3,6-bis[2-(4-tert-butylphenyl)ethynyl]pyrene;1,8-di(anthracen-9-yl)-3,6-bis(2-phenylethynyl)pyrene
CID 159260924
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene
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CID 71412367
4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile
CID 177454783
9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole
CID 141209126
8-[tert-butyl(diphenyl)silyl]oxy-4H-1,4-benzoxazin-3-one
CID 140959904
2-(4-tert-butylphenyl)-3H-quinazolin-4-one
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2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-4-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;1-tert-butyl-4-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
CID 167578783

Frequently Asked Questions

What is the IUPAC name of 21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone?
The IUPAC name of 21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone (CID 132967251) is 21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone.
What is the SMILES notation for 21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone?
The canonical SMILES for 21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone is CC(C)(C)c1ccc(C#Cc2cc3ccccc3c3c2OCC(=O)Nc2cccc(n2)NC(=O)c2cc(cc([N+](=O)[O-])c2)C(=O)Nc2cccc(n2)NC(=O)COc2c(C#Cc4ccc(C(C)(C)C)cc4)cc4ccccc4c2-3)cc1.
What is the InChIKey of 21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone?
The InChIKey is HNDSKOJDDXFSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H53N7O8/c1-65(2,3)48-29-23-40(24-30-48)21-27-44-33-42-13-7-9-15-51(42)59-60-52-16-10-8-14-43(52)34-45(28-22-41-25-31-49(32-26-41)66(4,5)6)62(60)81-39-58(75)70-54-18-12-20-56(68-54)72-64(77)47-35-46(36-50(37-47)73(78)79)63(76)71-55-19-11-17-53(67-55)69-57(74)38-80-61(44)59/h7-20,23-26,29-37H,38-39H2,1-6H3,(H2,67,69,71,74,76)(H2,68,70,72,75,77).
What are the key properties of 21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone?
21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone has a molecular weight of 1072.19 g/mol, XLogP of 12.61, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 21,38-bis[2-(4-tert-butylphenyl)ethynyl]-6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone is sourced from PubChem (CID 132967251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).