7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

C164H242N2O14 — CID 101153136

IUPAC7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCCCCCOc1cc(N2C(=O)c3cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)CC(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(c2cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)C6=O)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C164H242N2O14/c1-27-33-39-45-51-57-63-69-75-81-103-171-139-109-125(110-140(172-104-82-76-70-64-58-52-46-40-34-28-2)151(139)175-107-85-79-73-67-61-55-49-43-37-31-5)165-153(167)131-113-135(177-127-95-87-121(88-96-127)161(19,20)117-157(7,8)9)145-147-137(179-129-99-91-123(92-100-129)163(23,24)119-159(13,14)15)115-133-144-134(116-138(180-130-101-93-124(94-102-130)164(25,26)120-160(16,17)18)148(150(144)147)146-136(114-132(154(165)168)143(131)149(145)146)178-128-97-89-122(90-98-128)162(21,22)118-158(10,11)12)156(170)166(155(133)169)126-111-141(173-105-83-77-71-65-59-53-47-41-35-29-3)152(176-108-86-80-74-68-62-56-50-44-38-32-6)142(112-126)174-106-84-78-72-66-60-54-48-42-36-30-4/h87-102,109-116H,27-86,103-108,117-120H2,1-26H3
InChIKeyKVXDTZSQBIWPED-UHFFFAOYSA-N
MW2465.74 g/mol
LogP51.16
Rot. Bonds90

About 7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 101153136) has the molecular formula C164H242N2O14 and a molecular weight of 2465.74 g/mol. Its IUPAC name is 7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
PubChem CID101153136
Molecular FormulaC164H242N2O14
Molecular Weight2465.74 g/mol
Exact Mass2463.83
IUPAC Name7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCCCCCOc1cc(N2C(=O)c3cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)CC(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(c2cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)C6=O)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C164H242N2O14/c1-27-33-39-45-51-57-63-69-75-81-103-171-139-109-125(110-140(172-104-82-76-70-64-58-52-46-40-34-28-2)151(139)175-107-85-79-73-67-61-55-49-43-37-31-5)165-153(167)131-113-135(177-127-95-87-121(88-96-127)161(19,20)117-157(7,8)9)145-147-137(179-129-99-91-123(92-100-129)163(23,24)119-159(13,14)15)115-133-144-134(116-138(180-130-101-93-124(94-102-130)164(25,26)120-160(16,17)18)148(150(144)147)146-136(114-132(154(165)168)143(131)149(145)146)178-128-97-89-122(90-98-128)162(21,22)118-158(10,11)12)156(170)166(155(133)169)126-111-141(173-105-83-77-71-65-59-53-47-41-35-29-3)152(176-108-86-80-74-68-62-56-50-44-38-32-6)142(112-126)174-106-84-78-72-66-60-54-48-42-36-30-4/h87-102,109-116H,27-86,103-108,117-120H2,1-26H3
InChIKeyKVXDTZSQBIWPED-UHFFFAOYSA-N
XLogP51.16
TPSA167.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds90
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002465.74
LogP ≤ 551.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone with MolForge

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Related Compounds

7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 102377607
7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone
CID 164844622
7-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 102324777
11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-18-[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 59831073
11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-dioctadecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 56641776
18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 88859699
N,N-diphenyl-2-[6,8,17,19-tetraoxo-18-[2-oxo-2-(N-phenylanilino)ethyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]acetamide
CID 167319907
11,14,22,26-tetrakis(4-butoxyphenoxy)-7,18-dipropyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 102053204
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CID 20589144
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CID 122373774
2-[18-(1-anilino-4-methyl-1-oxopentan-2-yl)-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methyl-N-phenylpentanamide
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Frequently Asked Questions

What is the IUPAC name of 7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 101153136) is 7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is CCCCCCCCCCCCOc1cc(N2C(=O)c3cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)CC(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(c2cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)C6=O)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The InChIKey is KVXDTZSQBIWPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C164H242N2O14/c1-27-33-39-45-51-57-63-69-75-81-103-171-139-109-125(110-140(172-104-82-76-70-64-58-52-46-40-34-28-2)151(139)175-107-85-79-73-67-61-55-49-43-37-31-5)165-153(167)131-113-135(177-127-95-87-121(88-96-127)161(19,20)117-157(7,8)9)145-147-137(179-129-99-91-123(92-100-129)163(23,24)119-159(13,14)15)115-133-144-134(116-138(180-130-101-93-124(94-102-130)164(25,26)120-160(16,17)18)148(150(144)147)146-136(114-132(154(165)168)143(131)149(145)146)178-128-97-89-122(90-98-128)162(21,22)118-158(10,11)12)156(170)166(155(133)169)126-111-141(173-105-83-77-71-65-59-53-47-41-35-29-3)152(176-108-86-80-74-68-62-56-50-44-38-32-6)142(112-126)174-106-84-78-72-66-60-54-48-42-36-30-4/h87-102,109-116H,27-86,103-108,117-120H2,1-26H3.
What are the key properties of 7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 2465.74 g/mol, XLogP of 51.16, 90 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(3,4,5-tridodecoxyphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 101153136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).