[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+)

C55H38N4NiO3 — CID 15976724

About [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+)

[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+) (PubChem CID 15976724) has the molecular formula C55H38N4NiO3 and a molecular weight of 861.63 g/mol. Its IUPAC name is [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+).

Molecular Properties

• Compound Name: [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+)
• PubChem CID: 15976724
• Molecular Formula: C55H38N4NiO3
• Molecular Weight: 861.63 g/mol
• Exact Mass: 860.23
• IUPAC Name: [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+)
• SMILES: COc1ccc(-c2c3cc(C)ccc3c3c4[n-]c(c(OC(=O)c5ccccc5)c24)C2=N/C(=C(/c4ccc(C)cc4)C4=N/C(=C(/c5ccc(C)cc5)c5ccc-3[n-]5)C=C4)C=C2)cc1.[Ni+2]
• InChI: InChI=1S/C55H38N4O3.Ni/c1-31-10-15-35(16-11-31)48-41-24-25-42(56-41)49(36-17-12-32(2)13-18-36)44-28-29-46(58-44)52-54(62-55(60)37-8-6-5-7-9-37)51-47(34-19-21-38(61-4)22-20-34)40-30-33(3)14-23-39(40)50(53(51)59-52)45-27-26-43(48)57-45;/h5-30H,1-4H3;/q-2;+2/b48-41+,48-43+,49-42+,49-44+,50-45+,52-46+
• InChIKey: QSOPBCBQABMTNC-PLWMCAGISA-N
• XLogP: 11.95
• TPSA: 88.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.63
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [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+)?

The IUPAC name of [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) is [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+).

What is the SMILES notation for [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+)?

The canonical SMILES for [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+) is COc1ccc(-c2c3cc(C)ccc3c3c4[n-]c(c(OC(=O)c5ccccc5)c24)C2=N/C(=C(/c4ccc(C)cc4)C4=N/C(=C(/c5ccc(C)cc5)c5ccc-3[n-]5)C=C4)C=C2)cc1.[Ni+2].

What is the InChIKey of [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+)?

The InChIKey is QSOPBCBQABMTNC-PLWMCAGISA-N. The full InChI is InChI=1S/C55H38N4O3.Ni/c1-31-10-15-35(16-11-31)48-41-24-25-42(56-41)49(36-17-12-32(2)13-18-36)44-28-29-46(58-44)52-54(62-55(60)37-8-6-5-7-9-37)51-47(34-19-21-38(61-4)22-20-34)40-30-33(3)14-23-39(40)50(53(51)59-52)45-27-26-43(48)57-45;/h5-30H,1-4H3;/q-2;+2/b48-41+,48-43+,49-42+,49-44+,50-45+,52-46+;.

What are the key properties of [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+)?

[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+) has a molecular weight of 861.63 g/mol, XLogP of 11.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [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+) is sourced from PubChem (CID 15976724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).