10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+)

C150H167IN12Ni — CID 22835031

About 10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+)

10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+) (PubChem CID 22835031) has the molecular formula C150H167IN12Ni and a molecular weight of 2323.67 g/mol. Its IUPAC name is 10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+).

Molecular Properties

• Compound Name: 10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+)
• PubChem CID: 22835031
• Molecular Formula: C150H167IN12Ni
• Molecular Weight: 2323.67 g/mol
• Exact Mass: 2321.18
• IUPAC Name: 10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+)
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[n-]5)-c2nc5cc6nc7c(nc6cc5nc2-4)-c2nc-7c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4ccc(I)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([nH]5)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C4)C=C3)cc(C(C)(C)C)c1.[Ni+2]
• InChI: InChI=1S/C150H167IN12.Ni/c1-137(2,3)90-59-83(60-91(73-90)138(4,5)6)122-107-48-47-105(152-107)121(82-43-45-104(151)46-44-82)106-51-55-113(154-106)125(86-65-96(143(19,20)21)76-97(66-86)144(22,23)24)129-133-134(130(162-129)126(114-56-52-110(122)155-114)87-67-98(145(25,26)27)77-99(68-87)146(28,29)30)159-118-81-120-119(80-117(118)158-133)160-135-131-127(88-69-100(147(31,32)33)78-101(70-88)148(34,35)36)115-57-53-111(156-115)123(84-61-92(139(7,8)9)74-93(62-84)140(10,11)12)108-49-50-109(153-108)124(85-63-94(141(13,14)15)75-95(64-85)142(16,17)18)112-54-58-116(157-112)128(132(163-131)136(135)161-120)89-71-102(149(37,38)39)79-103(72-89)150(40,41)42;/h43-81,154-155H,1-42H3;/q-2;+2/b121-105+,121-106-,122-107-,122-110-,123-108-,123-111-,124-109+,124-112-,125-113-,126-114+,127-115-,128-116-,129-125-,130-126-,131-127-,132-128+
• InChIKey: KYYYSRNTLBXXBM-NLTSWEEMSA-N
• XLogP: 41.20
• TPSA: 162.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2323.67
LogP ≤ 5	41.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+)?

The IUPAC name of 10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+) (CID 22835031) is 10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+).

What is the SMILES notation for 10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+)?

The canonical SMILES for 10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+) is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[n-]5)-c2nc5cc6nc7c(nc6cc5nc2-4)-c2nc-7c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4ccc(I)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([nH]5)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C4)C=C3)cc(C(C)(C)C)c1.[Ni+2].

What is the InChIKey of 10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+)?

The InChIKey is KYYYSRNTLBXXBM-NLTSWEEMSA-N. The full InChI is InChI=1S/C150H167IN12.Ni/c1-137(2,3)90-59-83(60-91(73-90)138(4,5)6)122-107-48-47-105(152-107)121(82-43-45-104(151)46-44-82)106-51-55-113(154-106)125(86-65-96(143(19,20)21)76-97(66-86)144(22,23)24)129-133-134(130(162-129)126(114-56-52-110(122)155-114)87-67-98(145(25,26)27)77-99(68-87)146(28,29)30)159-118-81-120-119(80-117(118)158-133)160-135-131-127(88-69-100(147(31,32)33)78-101(70-88)148(34,35)36)115-57-53-111(156-115)123(84-61-92(139(7,8)9)74-93(62-84)140(10,11)12)108-49-50-109(153-108)124(85-63-94(141(13,14)15)75-95(64-85)142(16,17)18)112-54-58-116(157-112)128(132(163-131)136(135)161-120)89-71-102(149(37,38)39)79-103(72-89)150(40,41)42;/h43-81,154-155H,1-42H3;/q-2;+2/b121-105+,121-106-,122-107-,122-110-,123-108-,123-111-,124-109+,124-112-,125-113-,126-114+,127-115-,128-116-,129-125-,130-126-,131-127-,132-128+;.

What are the key properties of 10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+)?

10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+) has a molecular weight of 2323.67 g/mol, XLogP of 41.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+) is sourced from PubChem (CID 22835031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).