ethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate

C75H87N3O6 — CID 102278086

IUPACethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate
SMILESCCCCC(CC)Cn1c2ccc(-c3ccc(C(=O)OCC)cc3)cc2c2c1c1c3cccc(-c4ccc(C(=O)OCC)cc4)c3n(CC(CC)CCCC)c1c1c3ccc(-c4ccc(C(=O)OCC)cc4)cc3n(CC(CC)CCCC)c21
InChIInChI=1S/C75H87N3O6/c1-10-19-23-49(13-4)46-76-64-43-41-58(52-28-34-55(35-29-52)73(79)82-16-7)44-63(64)68-70-66(61-42-40-59(53-30-36-56(37-31-53)74(80)83-17-8)45-65(61)77(70)47-50(14-5)24-20-11-2)72-67(71(68)76)62-27-22-26-60(54-32-38-57(39-33-54)75(81)84-18-9)69(62)78(72)48-51(15-6)25-21-12-3/h22,26-45,49-51H,10-21,23-25,46-48H2,1-9H3
InChIKeyQTUWXCXFLDSSGA-UHFFFAOYSA-N
MW1126.54 g/mol
LogP20.19
Rot. Bonds27

About ethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate

ethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate (PubChem CID 102278086) has the molecular formula C75H87N3O6 and a molecular weight of 1126.54 g/mol. Its IUPAC name is ethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate
PubChem CID102278086
Molecular FormulaC75H87N3O6
Molecular Weight1126.54 g/mol
Exact Mass1125.66
IUPAC Nameethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate
SMILESCCCCC(CC)Cn1c2ccc(-c3ccc(C(=O)OCC)cc3)cc2c2c1c1c3cccc(-c4ccc(C(=O)OCC)cc4)c3n(CC(CC)CCCC)c1c1c3ccc(-c4ccc(C(=O)OCC)cc4)cc3n(CC(CC)CCCC)c21
InChIInChI=1S/C75H87N3O6/c1-10-19-23-49(13-4)46-76-64-43-41-58(52-28-34-55(35-29-52)73(79)82-16-7)44-63(64)68-70-66(61-42-40-59(53-30-36-56(37-31-53)74(80)83-17-8)45-65(61)77(70)47-50(14-5)24-20-11-2)72-67(71(68)76)62-27-22-26-60(54-32-38-57(39-33-54)75(81)84-18-9)69(62)78(72)48-51(15-6)25-21-12-3/h22,26-45,49-51H,10-21,23-25,46-48H2,1-9H3
InChIKeyQTUWXCXFLDSSGA-UHFFFAOYSA-N
XLogP20.19
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.54
LogP ≤ 520.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate with MolForge

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Related Compounds

3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole
CID 102226013
4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 122218384
9-(2-ethylhexyl)-3-N,3-N,6-N,6-N-tetramethylcarbazole-3,6-dicarboxamide
CID 100974240
ethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole
CID 159593255
1-[11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexan-1-one
CID 141364023
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 5-amino-1-(2-ethylhexyl)-2-methylimidazole-4-carboxylate
CID 107817909
ethyl 3-amino-4-(2-ethylhexoxy)benzoate
CID 63423326
[12-(2-ethylhexyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-6-yl]-(2-methylphenyl)methanone;[5-(2-ethylhexyl)benzo[b]carbazol-9-yl]-(2-methylphenyl)methanone;[7-(2-ethylhexyl)benzo[c]carbazol-3-yl]-(2,4,6-trimethylphenyl)methanone;[7-(2-ethylhexyl)-3-(2,4,6-trimethylbenzoyl)benzo[c]carbazol-10-yl]-(2-methylphenyl)methanone
CID 164988608
N-[4-[4-[4-[9-[4-(N-(4-tert-butylphenyl)anilino)phenyl]fluoren-9-yl]-N-[4-[9-[4-[N-(4-tert-butylphenyl)-4-[9-(2-ethylhexyl)carbazol-3-yl]anilino]phenyl]fluoren-9-yl]phenyl]anilino]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59404159
5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde
CID 155928330
1,2-dibromo-9-(2-ethylhexyl)carbazole
CID 90003854

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate?
The IUPAC name of ethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate (CID 102278086) is ethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate?
The canonical SMILES for ethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate is CCCCC(CC)Cn1c2ccc(-c3ccc(C(=O)OCC)cc3)cc2c2c1c1c3cccc(-c4ccc(C(=O)OCC)cc4)c3n(CC(CC)CCCC)c1c1c3ccc(-c4ccc(C(=O)OCC)cc4)cc3n(CC(CC)CCCC)c21.
What is the InChIKey of ethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate?
The InChIKey is QTUWXCXFLDSSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H87N3O6/c1-10-19-23-49(13-4)46-76-64-43-41-58(52-28-34-55(35-29-52)73(79)82-16-7)44-63(64)68-70-66(61-42-40-59(53-30-36-56(37-31-53)74(80)83-17-8)45-65(61)77(70)47-50(14-5)24-20-11-2)72-67(71(68)76)62-27-22-26-60(54-32-38-57(39-33-54)75(81)84-18-9)69(62)78(72)48-51(15-6)25-21-12-3/h22,26-45,49-51H,10-21,23-25,46-48H2,1-9H3.
What are the key properties of ethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate?
ethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate has a molecular weight of 1126.54 g/mol, XLogP of 20.19, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[16,24-bis(4-ethoxycarbonylphenyl)-9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzoate is sourced from PubChem (CID 102278086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).