7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone

C112H136N4O4 — CID 139250072

IUPAC7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone
SMILESCCCCCCCCCCC(CCCCCCCCCC)Cn1c2cc3c4c(ccc5c6ccc7c8ccc9c%10ccc%11c%12c(cc%13c(c%12%10)c%10c9c8c(cc%10n%13CC(CCCCCCCCCC)CCCCCCCCCC)c8cc1c(c6c78)c2c45)C(=O)N(c1c(C(C)C)cccc1C(C)C)C%11=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C3=O
InChIInChI=1S/C112H136N4O4/c1-13-17-21-25-29-33-37-41-47-73(48-42-38-34-30-26-22-18-14-2)67-113-91-63-87-88-64-92-104-100-82(58-56-80(96(88)100)79-55-57-81-83-59-61-85-97-89(65-93(113)105(101(83)97)103(91)99(81)95(79)87)111(119)115(109(85)117)107-75(69(5)6)51-45-52-76(107)70(7)8)84-60-62-86-98-90(112(120)116(110(86)118)108-77(71(9)10)53-46-54-78(108)72(11)12)66-94(106(104)102(84)98)114(92)68-74(49-43-39-35-31-27-23-19-15-3)50-44-40-36-32-28-24-20-16-4/h45-46,51-66,69-74H,13-44,47-50,67-68H2,1-12H3
InChIKeyVNVMBWUITJLSDW-UHFFFAOYSA-N
MW1602.34 g/mol
LogP33.77
Rot. Bonds46

About 7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone

7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone (PubChem CID 139250072) has the molecular formula C112H136N4O4 and a molecular weight of 1602.34 g/mol. Its IUPAC name is 7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone.

Molecular Properties

Compound Name7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone
PubChem CID139250072
Molecular FormulaC112H136N4O4
Molecular Weight1602.34 g/mol
Exact Mass1601.06
IUPAC Name7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone
SMILESCCCCCCCCCCC(CCCCCCCCCC)Cn1c2cc3c4c(ccc5c6ccc7c8ccc9c%10ccc%11c%12c(cc%13c(c%12%10)c%10c9c8c(cc%10n%13CC(CCCCCCCCCC)CCCCCCCCCC)c8cc1c(c6c78)c2c45)C(=O)N(c1c(C(C)C)cccc1C(C)C)C%11=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C3=O
InChIInChI=1S/C112H136N4O4/c1-13-17-21-25-29-33-37-41-47-73(48-42-38-34-30-26-22-18-14-2)67-113-91-63-87-88-64-92-104-100-82(58-56-80(96(88)100)79-55-57-81-83-59-61-85-97-89(65-93(113)105(101(83)97)103(91)99(81)95(79)87)111(119)115(109(85)117)107-75(69(5)6)51-45-52-76(107)70(7)8)84-60-62-86-98-90(112(120)116(110(86)118)108-77(71(9)10)53-46-54-78(108)72(11)12)66-94(106(104)102(84)98)114(92)68-74(49-43-39-35-31-27-23-19-15-3)50-44-40-36-32-28-24-20-16-4/h45-46,51-66,69-74H,13-44,47-50,67-68H2,1-12H3
InChIKeyVNVMBWUITJLSDW-UHFFFAOYSA-N
XLogP33.77
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001602.34
LogP ≤ 533.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone?
The IUPAC name of 7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone (CID 139250072) is 7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone.
What is the SMILES notation for 7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone?
The canonical SMILES for 7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone is CCCCCCCCCCC(CCCCCCCCCC)Cn1c2cc3c4c(ccc5c6ccc7c8ccc9c%10ccc%11c%12c(cc%13c(c%12%10)c%10c9c8c(cc%10n%13CC(CCCCCCCCCC)CCCCCCCCCC)c8cc1c(c6c78)c2c45)C(=O)N(c1c(C(C)C)cccc1C(C)C)C%11=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C3=O.
What is the InChIKey of 7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone?
The InChIKey is VNVMBWUITJLSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H136N4O4/c1-13-17-21-25-29-33-37-41-47-73(48-42-38-34-30-26-22-18-14-2)67-113-91-63-87-88-64-92-104-100-82(58-56-80(96(88)100)79-55-57-81-83-59-61-85-97-89(65-93(113)105(101(83)97)103(91)99(81)95(79)87)111(119)115(109(85)117)107-75(69(5)6)51-45-52-76(107)70(7)8)84-60-62-86-98-90(112(120)116(110(86)118)108-77(71(9)10)53-46-54-78(108)72(11)12)66-94(106(104)102(84)98)114(92)68-74(49-43-39-35-31-27-23-19-15-3)50-44-40-36-32-28-24-20-16-4/h45-46,51-66,69-74H,13-44,47-50,67-68H2,1-12H3.
What are the key properties of 7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone?
7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone has a molecular weight of 1602.34 g/mol, XLogP of 33.77, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,42-bis(2-decyldodecyl)-14,37-bis[2,6-di(propan-2-yl)phenyl]-7,14,37,42-tetrazapentadecacyclo[22.20.1.12,6.18,12.131,35.03,23.04,20.05,9.010,19.011,16.027,32.028,45.029,43.030,41.039,46]octatetraconta-1(44),2(48),3(23),4(20),5,8,10(19),11(16),12(47),17,21,24(45),25,27,29(43),30(41),31,33,35(46),39-icosaene-13,15,36,38-tetrone is sourced from PubChem (CID 139250072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).