3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one

C168H118N12O12 — CID 139498077

IUPAC3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one
SMILESCc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc6c(c5)-c5nc-6nc6[nH]c(nc7nc(nc8[nH]c(n5)c5ccc(Oc9ccc(C%10(c%11ccc(Oc%12ccc(C)c(C)c%12)cc%11)c%11ccccc%11C(=O)N%10c%10ccccc%10)cc9)cc85)-c5cc(Oc8ccc(C9(c%10ccc(Oc%11ccc(C)c(C)c%11)cc%10)c%10ccccc%10C(=O)N9c9ccccc9)cc8)ccc5-7)c5cc(Oc7ccc(C8(c9ccc(Oc%10ccc(C)c(C)c%10)cc9)c9ccccc9C(=O)N8c8ccccc8)cc7)ccc65)cc4)c4ccccc4C(=O)N3c3ccccc3)cc2)cc1C
InChIInChI=1S/C168H118N12O12/c1-101-45-65-129(93-105(101)5)185-121-69-49-109(50-70-121)165(149-41-25-21-37-141(149)161(181)177(165)117-29-13-9-14-30-117)113-57-77-125(78-58-113)189-133-85-89-137-145(97-133)157-170-153(137)169-154-138-90-86-134(190-126-79-59-114(60-80-126)166(110-51-71-122(72-52-110)186-130-66-46-102(2)106(6)94-130)150-42-26-22-38-142(150)162(182)178(166)118-31-15-10-16-32-118)98-146(138)158(171-154)173-156-140-92-88-136(192-128-83-63-116(64-84-128)168(112-55-75-124(76-56-112)188-132-68-48-104(4)108(8)96-132)152-44-28-24-40-144(152)164(184)180(168)120-35-19-12-20-36-120)100-148(140)160(175-156)176-159-147-99-135(87-91-139(147)155(172-157)174-159)191-127-81-61-115(62-82-127)167(111-53-73-123(74-54-111)187-131-67-47-103(3)107(7)95-131)151-43-27-23-39-143(151)163(183)179(167)119-33-17-11-18-34-119/h9-100H,1-8H3,(H2,169,170,171,172,173,174,175,176)
InChIKeyPSLZFDLFWXCEKN-UHFFFAOYSA-N
MW2496.86 g/mol
LogP39.48
Rot. Bonds28

About 3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one

3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one (PubChem CID 139498077) has the molecular formula C168H118N12O12 and a molecular weight of 2496.86 g/mol. Its IUPAC name is 3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one.

Molecular Properties

Compound Name3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one
PubChem CID139498077
Molecular FormulaC168H118N12O12
Molecular Weight2496.86 g/mol
Exact Mass2494.90
IUPAC Name3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one
SMILESCc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc6c(c5)-c5nc-6nc6[nH]c(nc7nc(nc8[nH]c(n5)c5ccc(Oc9ccc(C%10(c%11ccc(Oc%12ccc(C)c(C)c%12)cc%11)c%11ccccc%11C(=O)N%10c%10ccccc%10)cc9)cc85)-c5cc(Oc8ccc(C9(c%10ccc(Oc%11ccc(C)c(C)c%11)cc%10)c%10ccccc%10C(=O)N9c9ccccc9)cc8)ccc5-7)c5cc(Oc7ccc(C8(c9ccc(Oc%10ccc(C)c(C)c%10)cc9)c9ccccc9C(=O)N8c8ccccc8)cc7)ccc65)cc4)c4ccccc4C(=O)N3c3ccccc3)cc2)cc1C
InChIInChI=1S/C168H118N12O12/c1-101-45-65-129(93-105(101)5)185-121-69-49-109(50-70-121)165(149-41-25-21-37-141(149)161(181)177(165)117-29-13-9-14-30-117)113-57-77-125(78-58-113)189-133-85-89-137-145(97-133)157-170-153(137)169-154-138-90-86-134(190-126-79-59-114(60-80-126)166(110-51-71-122(72-52-110)186-130-66-46-102(2)106(6)94-130)150-42-26-22-38-142(150)162(182)178(166)118-31-15-10-16-32-118)98-146(138)158(171-154)173-156-140-92-88-136(192-128-83-63-116(64-84-128)168(112-55-75-124(76-56-112)188-132-68-48-104(4)108(8)96-132)152-44-28-24-40-144(152)164(184)180(168)120-35-19-12-20-36-120)100-148(140)160(175-156)176-159-147-99-135(87-91-139(147)155(172-157)174-159)191-127-81-61-115(62-82-127)167(111-53-73-123(74-54-111)187-131-67-47-103(3)107(7)95-131)151-43-27-23-39-143(151)163(183)179(167)119-33-17-11-18-34-119/h9-100H,1-8H3,(H2,169,170,171,172,173,174,175,176)
InChIKeyPSLZFDLFWXCEKN-UHFFFAOYSA-N
XLogP39.48
TPSA264.00 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002496.86
LogP ≤ 539.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one?
The IUPAC name of 3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one (CID 139498077) is 3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one.
What is the SMILES notation for 3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one?
The canonical SMILES for 3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one is Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc6c(c5)-c5nc-6nc6[nH]c(nc7nc(nc8[nH]c(n5)c5ccc(Oc9ccc(C%10(c%11ccc(Oc%12ccc(C)c(C)c%12)cc%11)c%11ccccc%11C(=O)N%10c%10ccccc%10)cc9)cc85)-c5cc(Oc8ccc(C9(c%10ccc(Oc%11ccc(C)c(C)c%11)cc%10)c%10ccccc%10C(=O)N9c9ccccc9)cc8)ccc5-7)c5cc(Oc7ccc(C8(c9ccc(Oc%10ccc(C)c(C)c%10)cc9)c9ccccc9C(=O)N8c8ccccc8)cc7)ccc65)cc4)c4ccccc4C(=O)N3c3ccccc3)cc2)cc1C.
What is the InChIKey of 3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one?
The InChIKey is PSLZFDLFWXCEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C168H118N12O12/c1-101-45-65-129(93-105(101)5)185-121-69-49-109(50-70-121)165(149-41-25-21-37-141(149)161(181)177(165)117-29-13-9-14-30-117)113-57-77-125(78-58-113)189-133-85-89-137-145(97-133)157-170-153(137)169-154-138-90-86-134(190-126-79-59-114(60-80-126)166(110-51-71-122(72-52-110)186-130-66-46-102(2)106(6)94-130)150-42-26-22-38-142(150)162(182)178(166)118-31-15-10-16-32-118)98-146(138)158(171-154)173-156-140-92-88-136(192-128-83-63-116(64-84-128)168(112-55-75-124(76-56-112)188-132-68-48-104(4)108(8)96-132)152-44-28-24-40-144(152)164(184)180(168)120-35-19-12-20-36-120)100-148(140)160(175-156)176-159-147-99-135(87-91-139(147)155(172-157)174-159)191-127-81-61-115(62-82-127)167(111-53-73-123(74-54-111)187-131-67-47-103(3)107(7)95-131)151-43-27-23-39-143(151)163(183)179(167)119-33-17-11-18-34-119/h9-100H,1-8H3,(H2,169,170,171,172,173,174,175,176).
What are the key properties of 3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one?
3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one has a molecular weight of 2496.86 g/mol, XLogP of 39.48, 28 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethylphenoxy)phenyl]-2-phenyl-3-[4-[[16,25,33-tris[4-[1-[4-(3,4-dimethylphenoxy)phenyl]-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]phenyl]isoindol-1-one is sourced from PubChem (CID 139498077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).