7-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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

C111H116N6O10 — CID 134173600

IUPAC7-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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
SMILESCCCCCCN(CCCCCC)c1ccc2c3c(cccc13)C(=O)N(c1ccc(Oc3cc4c5c(ccc6c7c(Oc8ccc(N9C(=O)c%10cccc%11c(N(CCCCCC)CCCCCC)ccc(c%10%11)C9=O)cc8)cc8c9c(ccc(c3c56)c97)C(=O)N(c3c(CC(C)C)cccc3C(C)CC)C8=O)C(=O)N(c3c(CC(C)C)cccc3C(C)C)C4=O)cc1)C2=O
InChIInChI=1S/C111H116N6O10/c1-13-18-22-26-58-112(59-27-23-19-14-2)90-56-54-84-94-78(90)38-32-40-82(94)104(118)114(106(84)120)72-42-46-74(47-43-72)126-92-64-88-96-86(108(122)116(110(88)124)102-70(62-66(6)7)34-30-36-76(102)68(10)11)52-50-80-99-93(65-89-97-87(53-51-81(101(97)99)98(92)100(80)96)109(123)117(111(89)125)103-71(63-67(8)9)35-31-37-77(103)69(12)17-5)127-75-48-44-73(45-49-75)115-105(119)83-41-33-39-79-91(57-55-85(95(79)83)107(115)121)113(60-28-24-20-15-3)61-29-25-21-16-4/h30-57,64-69H,13-29,58-63H2,1-12H3
InChIKeyFWOKSRVUJMFLRB-UHFFFAOYSA-N
MW1694.18 g/mol
LogP27.80
Rot. Bonds37

About 7-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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 134173600) has the molecular formula C111H116N6O10 and a molecular weight of 1694.18 g/mol. Its IUPAC name is 7-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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 CID134173600
Molecular FormulaC111H116N6O10
Molecular Weight1694.18 g/mol
Exact Mass1692.88
IUPAC Name7-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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
SMILESCCCCCCN(CCCCCC)c1ccc2c3c(cccc13)C(=O)N(c1ccc(Oc3cc4c5c(ccc6c7c(Oc8ccc(N9C(=O)c%10cccc%11c(N(CCCCCC)CCCCCC)ccc(c%10%11)C9=O)cc8)cc8c9c(ccc(c3c56)c97)C(=O)N(c3c(CC(C)C)cccc3C(C)CC)C8=O)C(=O)N(c3c(CC(C)C)cccc3C(C)C)C4=O)cc1)C2=O
InChIInChI=1S/C111H116N6O10/c1-13-18-22-26-58-112(59-27-23-19-14-2)90-56-54-84-94-78(90)38-32-40-82(94)104(118)114(106(84)120)72-42-46-74(47-43-72)126-92-64-88-96-86(108(122)116(110(88)124)102-70(62-66(6)7)34-30-36-76(102)68(10)11)52-50-80-99-93(65-89-97-87(53-51-81(101(97)99)98(92)100(80)96)109(123)117(111(89)125)103-71(63-67(8)9)35-31-37-77(103)69(12)17-5)127-75-48-44-73(45-49-75)115-105(119)83-41-33-39-79-91(57-55-85(95(79)83)107(115)121)113(60-28-24-20-15-3)61-29-25-21-16-4/h30-57,64-69H,13-29,58-63H2,1-12H3
InChIKeyFWOKSRVUJMFLRB-UHFFFAOYSA-N
XLogP27.80
TPSA174.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds37
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001694.18
LogP ≤ 527.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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 134173600) is 7-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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 CCCCCCN(CCCCCC)c1ccc2c3c(cccc13)C(=O)N(c1ccc(Oc3cc4c5c(ccc6c7c(Oc8ccc(N9C(=O)c%10cccc%11c(N(CCCCCC)CCCCCC)ccc(c%10%11)C9=O)cc8)cc8c9c(ccc(c3c56)c97)C(=O)N(c3c(CC(C)C)cccc3C(C)CC)C8=O)C(=O)N(c3c(CC(C)C)cccc3C(C)C)C4=O)cc1)C2=O.
What is the InChIKey of 7-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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 FWOKSRVUJMFLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H116N6O10/c1-13-18-22-26-58-112(59-27-23-19-14-2)90-56-54-84-94-78(90)38-32-40-82(94)104(118)114(106(84)120)72-42-46-74(47-43-72)126-92-64-88-96-86(108(122)116(110(88)124)102-70(62-66(6)7)34-30-36-76(102)68(10)11)52-50-80-99-93(65-89-97-87(53-51-81(101(97)99)98(92)100(80)96)109(123)117(111(89)125)103-71(63-67(8)9)35-31-37-77(103)69(12)17-5)127-75-48-44-73(45-49-75)115-105(119)83-41-33-39-79-91(57-55-85(95(79)83)107(115)121)113(60-28-24-20-15-3)61-29-25-21-16-4/h30-57,64-69H,13-29,58-63H2,1-12H3.
What are the key properties of 7-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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 1694.18 g/mol, XLogP of 27.80, 37 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-butan-2-yl-6-(2-methylpropyl)phenyl]-11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-18-[2-(2-methylpropyl)-6-propan-2-ylphenyl]-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 134173600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).