[6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+)

C57H42N4NiO5 — CID 11378042

IUPAC[6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+)
SMILESCCOc1ccc(/C2=C3\C=CC(=N3)c3[n-]c4c(c5ccc(OCC)cc5c(-c5ccccc5)c4c3OC(=O)c3ccccc3)-c3ccc([n-]3)/C(c3ccc(OCC)cc3)=C3/C=CC2=N3)cc1.[Ni+2]
InChIInChI=1S/C57H42N4O5.Ni/c1-4-63-38-21-17-35(18-22-38)50-43-27-28-44(58-43)51(36-19-23-39(24-20-36)64-5-2)46-31-32-48(60-46)54-56(66-57(62)37-15-11-8-12-16-37)53-49(34-13-9-7-10-14-34)42-33-40(65-6-3)25-26-41(42)52(55(53)61-54)47-30-29-45(50)59-47;/h7-33H,4-6H2,1-3H3;/q-2;+2/b50-43+,50-45-,51-44+,51-46-,52-47-,54-48-;
InChIKeyNYHRLMGGIFIMOW-LMNHKUEVSA-N
MW921.68 g/mol
LogP12.21
Rot. Bonds11

About [6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+)

[6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+) (PubChem CID 11378042) has the molecular formula C57H42N4NiO5 and a molecular weight of 921.68 g/mol. Its IUPAC name is [6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+).

Molecular Properties

Compound Name[6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+)
PubChem CID11378042
Molecular FormulaC57H42N4NiO5
Molecular Weight921.68 g/mol
Exact Mass920.25
IUPAC Name[6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+)
SMILESCCOc1ccc(/C2=C3\C=CC(=N3)c3[n-]c4c(c5ccc(OCC)cc5c(-c5ccccc5)c4c3OC(=O)c3ccccc3)-c3ccc([n-]3)/C(c3ccc(OCC)cc3)=C3/C=CC2=N3)cc1.[Ni+2]
InChIInChI=1S/C57H42N4O5.Ni/c1-4-63-38-21-17-35(18-22-38)50-43-27-28-44(58-43)51(36-19-23-39(24-20-36)64-5-2)46-31-32-48(60-46)54-56(66-57(62)37-15-11-8-12-16-37)53-49(34-13-9-7-10-14-34)42-33-40(65-6-3)25-26-41(42)52(55(53)61-54)47-30-29-45(50)59-47;/h7-33H,4-6H2,1-3H3;/q-2;+2/b50-43+,50-45-,51-44+,51-46-,52-47-,54-48-;
InChIKeyNYHRLMGGIFIMOW-LMNHKUEVSA-N
XLogP12.21
TPSA106.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.68
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+) with MolForge

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Related Compounds

[9-(4-methoxyphenyl)-6-methyl-18,23-bis(4-methylphenyl)-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+)
CID 15976724
7,12-bis(4-ethoxyphenyl)-9-phenylbenzo[k]fluoranthene
CID 157244070
(2-phenylphenyl) 4-ethoxybenzoate
CID 23011325
ethyl 4-(9-phenylacridin-2-yl)benzoate
CID 132505000
1-[3-(4-ethoxyphenyl)phenyl]propan-1-one
CID 54912382
(2-ethoxyphenyl) 4-ethoxybenzoate
CID 176892652
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267
(4-ethoxyphenyl) 4-carboxyoxybenzoate
CID 68508169
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
(2-formylnaphthalen-1-yl) 4-ethoxybenzoate
CID 23011341
4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4949130
3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid
CID 19881866

Frequently Asked Questions

What is the IUPAC name of [6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+)?
The IUPAC name of [6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+) (CID 11378042) is [6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+).
What is the SMILES notation for [6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+)?
The canonical SMILES for [6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+) is CCOc1ccc(/C2=C3\C=CC(=N3)c3[n-]c4c(c5ccc(OCC)cc5c(-c5ccccc5)c4c3OC(=O)c3ccccc3)-c3ccc([n-]3)/C(c3ccc(OCC)cc3)=C3/C=CC2=N3)cc1.[Ni+2].
What is the InChIKey of [6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+)?
The InChIKey is NYHRLMGGIFIMOW-LMNHKUEVSA-N. The full InChI is InChI=1S/C57H42N4O5.Ni/c1-4-63-38-21-17-35(18-22-38)50-43-27-28-44(58-43)51(36-19-23-39(24-20-36)64-5-2)46-31-32-48(60-46)54-56(66-57(62)37-15-11-8-12-16-37)53-49(34-13-9-7-10-14-34)42-33-40(65-6-3)25-26-41(42)52(55(53)61-54)47-30-29-45(50)59-47;/h7-33H,4-6H2,1-3H3;/q-2;+2/b50-43+,50-45-,51-44+,51-46-,52-47-,54-48-;.
What are the key properties of [6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+)?
[6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+) has a molecular weight of 921.68 g/mol, XLogP of 12.21, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethoxy-18,23-bis(4-ethoxyphenyl)-9-phenyl-28,29-diaza-12,27-diazanidaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1(26),2(11),3(8),4,6,9,13(30),14(29),15,17,19(28),20,22,24-tetradecaen-30-yl] benzoate;nickel(2+) is sourced from PubChem (CID 11378042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).