14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione

C53H45NO5 — CID 162341978

IUPAC14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione
SMILESCCCCC(CC)Cn1c(=O)c2c3ccc4c(-c5ccc(OC)cc5)ccc5c6c(-c7ccc(OC)cc7)cc(-c7ccc(OC)cc7)c7ccc(c2c1=O)c(c76)c3c45
InChIInChI=1S/C53H45NO5/c1-6-8-9-30(7-2)29-54-52(55)50-41-26-23-38-37(31-10-16-34(57-3)17-11-31)22-25-40-45(38)48(41)49-42(51(50)53(54)56)27-24-39-43(32-12-18-35(58-4)19-13-32)28-44(46(40)47(39)49)33-14-20-36(59-5)21-15-33/h10-28,30H,6-9,29H2,1-5H3
InChIKeyLLVXUJUOWVEPRL-UHFFFAOYSA-N
MW775.95 g/mol
LogP12.68
Rot. Bonds12

About 14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione

14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione (PubChem CID 162341978) has the molecular formula C53H45NO5 and a molecular weight of 775.95 g/mol. Its IUPAC name is 14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione.

Molecular Properties

Compound Name14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione
PubChem CID162341978
Molecular FormulaC53H45NO5
Molecular Weight775.95 g/mol
Exact Mass775.33
IUPAC Name14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione
SMILESCCCCC(CC)Cn1c(=O)c2c3ccc4c(-c5ccc(OC)cc5)ccc5c6c(-c7ccc(OC)cc7)cc(-c7ccc(OC)cc7)c7ccc(c2c1=O)c(c76)c3c45
InChIInChI=1S/C53H45NO5/c1-6-8-9-30(7-2)29-54-52(55)50-41-26-23-38-37(31-10-16-34(57-3)17-11-31)22-25-40-45(38)48(41)49-42(51(50)53(54)56)27-24-39-43(32-12-18-35(58-4)19-13-32)28-44(46(40)47(39)49)33-14-20-36(59-5)21-15-33/h10-28,30H,6-9,29H2,1-5H3
InChIKeyLLVXUJUOWVEPRL-UHFFFAOYSA-N
XLogP12.68
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.95
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione?
The IUPAC name of 14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione (CID 162341978) is 14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione.
What is the SMILES notation for 14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione?
The canonical SMILES for 14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione is CCCCC(CC)Cn1c(=O)c2c3ccc4c(-c5ccc(OC)cc5)ccc5c6c(-c7ccc(OC)cc7)cc(-c7ccc(OC)cc7)c7ccc(c2c1=O)c(c76)c3c45.
What is the InChIKey of 14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione?
The InChIKey is LLVXUJUOWVEPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45NO5/c1-6-8-9-30(7-2)29-54-52(55)50-41-26-23-38-37(31-10-16-34(57-3)17-11-31)22-25-40-45(38)48(41)49-42(51(50)53(54)56)27-24-39-43(32-12-18-35(58-4)19-13-32)28-44(46(40)47(39)49)33-14-20-36(59-5)21-15-33/h10-28,30H,6-9,29H2,1-5H3.
What are the key properties of 14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione?
14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione has a molecular weight of 775.95 g/mol, XLogP of 12.68, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-ethylhexyl)-5,7,21-tris(4-methoxyphenyl)-14-azaheptacyclo[15.8.0.02,11.03,8.04,24.012,16.020,25]pentacosa-1(17),2(11),3(8),4,6,9,12(16),18,20,22,24-undecaene-13,15-dione is sourced from PubChem (CID 162341978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).