8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone

C68H50N2O4 — CID 88978539

IUPAC8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone
SMILESCC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc3c4ccc5ccccc5c4c4cc5c(=O)n(-c6c(C(C)C)cccc6C(C)C)c(=O)c6cc7c8ccc9ccccc9c8c8cc(c1=O)c2c1c3c4c(c65)c7c81
InChIInChI=1S/C68H50N2O4/c1-31(2)37-19-13-20-38(32(3)4)63(37)69-65(71)49-27-45-43-25-23-36-16-10-12-18-42(36)54(43)48-30-52-56-50(66(72)70(68(52)74)64-39(33(5)6)21-14-22-40(64)34(7)8)28-46-44-26-24-35-15-9-11-17-41(35)53(44)47-29-51(67(69)73)55(49)61-57(45)60(48)62(56)58(46)59(47)61/h9-34H,1-8H3
InChIKeyIBAGQUMXAQWTHS-UHFFFAOYSA-N
MW959.16 g/mol
LogP16.23
Rot. Bonds6

About 8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone

8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone (PubChem CID 88978539) has the molecular formula C68H50N2O4 and a molecular weight of 959.16 g/mol. Its IUPAC name is 8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone.

Molecular Properties

Compound Name8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone
PubChem CID88978539
Molecular FormulaC68H50N2O4
Molecular Weight959.16 g/mol
Exact Mass958.38
IUPAC Name8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone
SMILESCC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc3c4ccc5ccccc5c4c4cc5c(=O)n(-c6c(C(C)C)cccc6C(C)C)c(=O)c6cc7c8ccc9ccccc9c8c8cc(c1=O)c2c1c3c4c(c65)c7c81
InChIInChI=1S/C68H50N2O4/c1-31(2)37-19-13-20-38(32(3)4)63(37)69-65(71)49-27-45-43-25-23-36-16-10-12-18-42(36)54(43)48-30-52-56-50(66(72)70(68(52)74)64-39(33(5)6)21-14-22-40(64)34(7)8)28-46-44-26-24-35-15-9-11-17-41(35)53(44)47-29-51(67(69)73)55(49)61-57(45)60(48)62(56)58(46)59(47)61/h9-34H,1-8H3
InChIKeyIBAGQUMXAQWTHS-UHFFFAOYSA-N
XLogP16.23
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.16
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone?
The IUPAC name of 8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone (CID 88978539) is 8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone.
What is the SMILES notation for 8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone?
The canonical SMILES for 8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone is CC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc3c4ccc5ccccc5c4c4cc5c(=O)n(-c6c(C(C)C)cccc6C(C)C)c(=O)c6cc7c8ccc9ccccc9c8c8cc(c1=O)c2c1c3c4c(c65)c7c81.
What is the InChIKey of 8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone?
The InChIKey is IBAGQUMXAQWTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50N2O4/c1-31(2)37-19-13-20-38(32(3)4)63(37)69-65(71)49-27-45-43-25-23-36-16-10-12-18-42(36)54(43)48-30-52-56-50(66(72)70(68(52)74)64-39(33(5)6)21-14-22-40(64)34(7)8)28-46-44-26-24-35-15-9-11-17-41(35)53(44)47-29-51(67(69)73)55(49)61-57(45)60(48)62(56)58(46)59(47)61/h9-34H,1-8H3.
What are the key properties of 8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone?
8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone has a molecular weight of 959.16 g/mol, XLogP of 16.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone is sourced from PubChem (CID 88978539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).