coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene

C148H96Ni — CID 162285145

About coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene

coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene (PubChem CID 162285145) has the molecular formula C148H96Ni and a molecular weight of 1933.09 g/mol. Its IUPAC name is coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene.

Molecular Properties

• Compound Name: coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene
• PubChem CID: 162285145
• Molecular Formula: C148H96Ni
• Molecular Weight: 1933.09 g/mol
• Exact Mass: 1930.69
• IUPAC Name: coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene
• SMILES: Cc1c(C)c2c(C)c(C)c3c(C)c4c5c(C)c6c(C)c(C)c7c(C)c(C)c8c(C)c9c%10c(C)c%11c(C)c(C)c%12c(C)c(C)c%13c(C)c(C)c%14c(C)c%15c%16c(C)c%17c(C)c(C)c%18c(C)c(C)c%19c(C)c%20c%21c(C)c%22c(C)c(C)c1c1c2c3c2c4c3c(c%21c2c%221)c1c%20c2c%19c%18c%17c4c%16c%16c%17c%15c%15c%14c%13c%12c%11c%15c%10c%17c%10c9c9c8c7c6c6c5c3c3c1c(c24)c%16c%10c3c69.[Ni].c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61
• InChI: InChI=1S/C124H84.C24H12.Ni/c1-29-30(2)58-34(6)42(14)64-50(22)72-76-54(26)68-46(18)38(10)62-40(12)48(20)70-56(28)78-74-52(24)66-44(16)36(8)60-32(4)31(3)59-35(7)43(15)65-51(23)73-77-55(27)69-47(19)39(11)61-37(9)45(17)67-53(25)75-71-49(21)63-41(13)33(5)57(29)79-80(58)86(64)102-94(72)110-109(93(71)101(102)85(63)79)113-97(75)105-89(67)83(61)91(69)107-99(77)115-111-95(73)103-87(65)81(59)82(60)88(66)104(103)96(74)112(111)116-100(78)108-92(70)84(62)90(68)106-98(76)114(110)120-119(113)123(117(105)107)121(115)122(116)124(120)118(106)108;1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;/h1-28H3;1-12H
• InChIKey: FEPGOEBPKXAMLV-UHFFFAOYSA-N
• XLogP: 43.52
• TPSA: 0.00 Ų
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1933.09
LogP ≤ 5	43.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene?

The IUPAC name of coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene (CID 162285145) is coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene.

What is the SMILES notation for coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene?

The canonical SMILES for coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene is Cc1c(C)c2c(C)c(C)c3c(C)c4c5c(C)c6c(C)c(C)c7c(C)c(C)c8c(C)c9c%10c(C)c%11c(C)c(C)c%12c(C)c(C)c%13c(C)c(C)c%14c(C)c%15c%16c(C)c%17c(C)c(C)c%18c(C)c(C)c%19c(C)c%20c%21c(C)c%22c(C)c(C)c1c1c2c3c2c4c3c(c%21c2c%221)c1c%20c2c%19c%18c%17c4c%16c%16c%17c%15c%15c%14c%13c%12c%11c%15c%10c%17c%10c9c9c8c7c6c6c5c3c3c1c(c24)c%16c%10c3c69.[Ni].c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.

What is the InChIKey of coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene?

The InChIKey is FEPGOEBPKXAMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H84.C24H12.Ni/c1-29-30(2)58-34(6)42(14)64-50(22)72-76-54(26)68-46(18)38(10)62-40(12)48(20)70-56(28)78-74-52(24)66-44(16)36(8)60-32(4)31(3)59-35(7)43(15)65-51(23)73-77-55(27)69-47(19)39(11)61-37(9)45(17)67-53(25)75-71-49(21)63-41(13)33(5)57(29)79-80(58)86(64)102-94(72)110-109(93(71)101(102)85(63)79)113-97(75)105-89(67)83(61)91(69)107-99(77)115-111-95(73)103-87(65)81(59)82(60)88(66)104(103)96(74)112(111)116-100(78)108-92(70)84(62)90(68)106-98(76)114(110)120-119(113)123(117(105)107)121(115)122(116)124(120)118(106)108;1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;/h1-28H3;1-12H;.

What are the key properties of coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene?

coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene has a molecular weight of 1933.09 g/mol, XLogP of 43.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for coronene;nickel;2,3,5,6,8,11,13,14,16,17,19,22,24,25,27,28,30,31,33,36,38,39,41,42,44,47,49,50-octacosamethylpentatriacontacyclo[35.13.13.1312,18.321,23.332,34.358,60.210,56.226,29.235,63.248,54.146,57.04,52.07,53.09,55.040,62.043,61.045,59.115,82.168,70.020,84.051,73.064,66.065,88.067,89.069,72.071,93.074,87.075,80.076,77.078,79.081,86.083,92.085,90.091,96.094,95]hexanonaconta-1(51),2,4(52),5,7,9,11,13,15(95),16,18,20,22,24,26(78),27,29(77),30,32,34,36,38,40(62),41,43,45,47,49,53,55,57(69),58,60,63,65(88),66,68(96),70,72,74(87),75,79,81(86),82,84,89,91,93-octatetracontaene is sourced from PubChem (CID 162285145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).