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

C108H92N4O12 — CID 59847159

IUPAC7,18-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
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc3c(Oc4ccc(Oc5cc6c7c(ccc8c9c(Oc%10ccc(Oc%11ccc%12c%13c(cccc%11%13)C(=O)N(c%11c(C(C)C)cccc%11C(C)C)C%12=O)cc%10)cc%10c%11c(ccc(c5c78)c%119)C(=O)N(c5c(C(C)C)cccc5C(C)C)C%10=O)C(=O)N(c5c(C(C)C)cccc5C(C)C)C6=O)cc4)ccc(c23)C1=O
InChIInChI=1S/C108H92N4O12/c1-53(2)65-23-17-24-66(54(3)4)97(65)109-101(113)77-33-21-31-73-85(49-47-79(89(73)77)103(109)115)121-61-35-39-63(40-36-61)123-87-51-83-91-81(105(117)111(107(83)119)99-69(57(9)10)27-19-28-70(99)58(11)12)46-44-76-94-88(52-84-92-82(45-43-75(96(92)94)93(87)95(76)91)106(118)112(108(84)120)100-71(59(13)14)29-20-30-72(100)60(15)16)124-64-41-37-62(38-42-64)122-86-50-48-80-90-74(86)32-22-34-78(90)102(114)110(104(80)116)98-67(55(5)6)25-18-26-68(98)56(7)8/h17-60H,1-16H3
InChIKeyBKVCXASWMHVMDF-UHFFFAOYSA-N
MW1637.94 g/mol
LogP27.40
Rot. Bonds20

About 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

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 (PubChem CID 59847159) has the molecular formula C108H92N4O12 and a molecular weight of 1637.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,18-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
PubChem CID59847159
Molecular FormulaC108H92N4O12
Molecular Weight1637.94 g/mol
Exact Mass1636.67
IUPAC Name7,18-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
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc3c(Oc4ccc(Oc5cc6c7c(ccc8c9c(Oc%10ccc(Oc%11ccc%12c%13c(cccc%11%13)C(=O)N(c%11c(C(C)C)cccc%11C(C)C)C%12=O)cc%10)cc%10c%11c(ccc(c5c78)c%119)C(=O)N(c5c(C(C)C)cccc5C(C)C)C%10=O)C(=O)N(c5c(C(C)C)cccc5C(C)C)C6=O)cc4)ccc(c23)C1=O
InChIInChI=1S/C108H92N4O12/c1-53(2)65-23-17-24-66(54(3)4)97(65)109-101(113)77-33-21-31-73-85(49-47-79(89(73)77)103(109)115)121-61-35-39-63(40-36-61)123-87-51-83-91-81(105(117)111(107(83)119)99-69(57(9)10)27-19-28-70(99)58(11)12)46-44-76-94-88(52-84-92-82(45-43-75(96(92)94)93(87)95(76)91)106(118)112(108(84)120)100-71(59(13)14)29-20-30-72(100)60(15)16)124-64-41-37-62(38-42-64)122-86-50-48-80-90-74(86)32-22-34-78(90)102(114)110(104(80)116)98-67(55(5)6)25-18-26-68(98)56(7)8/h17-60H,1-16H3
InChIKeyBKVCXASWMHVMDF-UHFFFAOYSA-N
XLogP27.40
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001637.94
LogP ≤ 527.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc3c(Oc4ccc(Oc5cc6c7c(ccc8c9c(Oc%10ccc(Oc%11ccc%12c%13c(cccc%11%13)C(=O)N(c%11c(C(C)C)cccc%11C(C)C)C%12=O)cc%10)cc%10c%11c(ccc(c5c78)c%119)C(=O)N(c5c(C(C)C)cccc5C(C)C)C%10=O)C(=O)N(c5c(C(C)C)cccc5C(C)C)C6=O)cc4)ccc(c23)C1=O.
What is the InChIKey of 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?
The InChIKey is BKVCXASWMHVMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H92N4O12/c1-53(2)65-23-17-24-66(54(3)4)97(65)109-101(113)77-33-21-31-73-85(49-47-79(89(73)77)103(109)115)121-61-35-39-63(40-36-61)123-87-51-83-91-81(105(117)111(107(83)119)99-69(57(9)10)27-19-28-70(99)58(11)12)46-44-76-94-88(52-84-92-82(45-43-75(96(92)94)93(87)95(76)91)106(118)112(108(84)120)100-71(59(13)14)29-20-30-72(100)60(15)16)124-64-41-37-62(38-42-64)122-86-50-48-80-90-74(86)32-22-34-78(90)102(114)110(104(80)116)98-67(55(5)6)25-18-26-68(98)56(7)8/h17-60H,1-16H3.
What are the key properties of 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?
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 has a molecular weight of 1637.94 g/mol, XLogP of 27.40, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59847159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).