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

C144H146N10O14 — CID 134173580

IUPAC11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-7,18-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]-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(c3ccc(N5C(=O)c6cccc7c(N(CCCCCC)CCCCCC)ccc(c67)C5=O)cc3)C8=O)C(=O)N(c3ccc(N5C(=O)c6cccc7c(N(CCCCCC)CCCCCC)ccc(c67)C5=O)cc3)C4=O)cc1)C2=O
InChIInChI=1S/C144H146N10O14/c1-9-17-25-33-81-145(82-34-26-18-10-2)117-77-73-109-123-99(117)45-41-49-105(123)133(155)149(137(109)159)91-53-57-93(58-54-91)153-141(163)113-71-69-103-130-122(168-98-67-63-96(64-68-98)152-136(158)108-52-44-48-102-120(80-76-112(126(102)108)140(152)162)148(87-39-31-23-15-7)88-40-32-24-16-8)90-116-128-114(142(164)154(144(116)166)94-59-55-92(56-60-94)150-134(156)106-50-42-46-100-118(78-74-110(124(100)106)138(150)160)146(83-35-27-19-11-3)84-36-28-20-12-4)72-70-104(132(128)130)129-121(89-115(143(153)165)127(113)131(103)129)167-97-65-61-95(62-66-97)151-135(157)107-51-43-47-101-119(79-75-111(125(101)107)139(151)161)147(85-37-29-21-13-5)86-38-30-22-14-6/h41-80,89-90H,9-40,81-88H2,1-8H3
InChIKeyDEPICNHCJPXWOA-UHFFFAOYSA-N
MW2240.81 g/mol
LogP34.61
Rot. Bonds54

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

11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-7,18-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]-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 134173580) has the molecular formula C144H146N10O14 and a molecular weight of 2240.81 g/mol. Its IUPAC name is 11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-7,18-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]-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 Name11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-7,18-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]-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 CID134173580
Molecular FormulaC144H146N10O14
Molecular Weight2240.81 g/mol
Exact Mass2239.10
IUPAC Name11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-7,18-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]-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(c3ccc(N5C(=O)c6cccc7c(N(CCCCCC)CCCCCC)ccc(c67)C5=O)cc3)C8=O)C(=O)N(c3ccc(N5C(=O)c6cccc7c(N(CCCCCC)CCCCCC)ccc(c67)C5=O)cc3)C4=O)cc1)C2=O
InChIInChI=1S/C144H146N10O14/c1-9-17-25-33-81-145(82-34-26-18-10-2)117-77-73-109-123-99(117)45-41-49-105(123)133(155)149(137(109)159)91-53-57-93(58-54-91)153-141(163)113-71-69-103-130-122(168-98-67-63-96(64-68-98)152-136(158)108-52-44-48-102-120(80-76-112(126(102)108)140(152)162)148(87-39-31-23-15-7)88-40-32-24-16-8)90-116-128-114(142(164)154(144(116)166)94-59-55-92(56-60-94)150-134(156)106-50-42-46-100-118(78-74-110(124(100)106)138(150)160)146(83-35-27-19-11-3)84-36-28-20-12-4)72-70-104(132(128)130)129-121(89-115(143(153)165)127(113)131(103)129)167-97-65-61-95(62-66-97)151-135(157)107-51-43-47-101-119(79-75-111(125(101)107)139(151)161)147(85-37-29-21-13-5)86-38-30-22-14-6/h41-80,89-90H,9-40,81-88H2,1-8H3
InChIKeyDEPICNHCJPXWOA-UHFFFAOYSA-N
XLogP34.61
TPSA255.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds54
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002240.81
LogP ≤ 534.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-7,18-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]-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 11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-7,18-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]-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 11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-7,18-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]-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 134173580) is 11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-7,18-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]-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 11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-7,18-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]-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 11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-7,18-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]-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(c3ccc(N5C(=O)c6cccc7c(N(CCCCCC)CCCCCC)ccc(c67)C5=O)cc3)C8=O)C(=O)N(c3ccc(N5C(=O)c6cccc7c(N(CCCCCC)CCCCCC)ccc(c67)C5=O)cc3)C4=O)cc1)C2=O.
What is the InChIKey of 11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-7,18-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]-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 DEPICNHCJPXWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H146N10O14/c1-9-17-25-33-81-145(82-34-26-18-10-2)117-77-73-109-123-99(117)45-41-49-105(123)133(155)149(137(109)159)91-53-57-93(58-54-91)153-141(163)113-71-69-103-130-122(168-98-67-63-96(64-68-98)152-136(158)108-52-44-48-102-120(80-76-112(126(102)108)140(152)162)148(87-39-31-23-15-7)88-40-32-24-16-8)90-116-128-114(142(164)154(144(116)166)94-59-55-92(56-60-94)150-134(156)106-50-42-46-100-118(78-74-110(124(100)106)138(150)160)146(83-35-27-19-11-3)84-36-28-20-12-4)72-70-104(132(128)130)129-121(89-115(143(153)165)127(113)131(103)129)167-97-65-61-95(62-66-97)151-135(157)107-51-43-47-101-119(79-75-111(125(101)107)139(151)161)147(85-37-29-21-13-5)86-38-30-22-14-6/h41-80,89-90H,9-40,81-88H2,1-8H3.
What are the key properties of 11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-7,18-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]-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?
11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-7,18-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]-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 2240.81 g/mol, XLogP of 34.61, 54 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 11,22-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]-7,18-bis[4-[6-(dihexylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]-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 134173580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).