dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene

C170H196N8Zn2 — CID 139260817

About dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene

dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene (PubChem CID 139260817) has the molecular formula C170H196N8Zn2 and a molecular weight of 2482.27 g/mol. Its IUPAC name is dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene.

Molecular Properties

• Compound Name: dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene
• PubChem CID: 139260817
• Molecular Formula: C170H196N8Zn2
• Molecular Weight: 2482.27 g/mol
• Exact Mass: 2477.42
• IUPAC Name: dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene
• SMILES: CCCCCC1(CCCCC)c2ccc3cc2c2cc(ccc21)c1cc2[n-]c1cc1nc(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(c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C4)C=c1c1ccc2c(c1)c1cc(ccc1C2(CCCCC)CCCCC)c1cc2[n-]c1cc1nc(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(c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C4)C=c31.[Zn+2].[Zn+2]
• InChI: InChI=1S/C170H196N8.2Zn/c1-41-45-49-69-169(70-50-46-42-2)131-57-53-101-85-127(131)128-86-102(54-58-132(128)169)124-96-148-154(108-79-117(163(23,24)25)92-118(80-108)164(26,27)28)140-66-62-136(172-140)152(106-75-113(159(11,12)13)90-114(76-106)160(14,15)16)138-64-68-142(174-138)156(110-83-121(167(35,36)37)94-122(84-110)168(38,39)40)150-98-126(146(178-150)100-144(124)176-148)104-56-60-134-130(88-104)129-87-103(55-59-133(129)170(134,71-51-47-43-3)72-52-48-44-4)125-97-149-155(109-81-119(165(29,30)31)93-120(82-109)166(32,33)34)141-67-63-137(173-141)151(105-73-111(157(5,6)7)89-112(74-105)158(8,9)10)135-61-65-139(171-135)153(147-95-123(101)143(175-147)99-145(125)177-149)107-77-115(161(17,18)19)91-116(78-107)162(20,21)22;;/h53-68,73-100H,41-52,69-72H2,1-40H3;;/q-4;2*+2/b143-99-,144-100+,145-99+,146-100+,151-135-,151-137-,152-136+,152-138-,153-139-,153-147-,154-140-,154-148-,155-141-,155-149-,156-142-,156-150-
• InChIKey: AMYNZWPYTMVMED-MMBXKVRUSA-N
• XLogP: 45.71
• TPSA: 107.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2482.27
LogP ≤ 5	45.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene?

The IUPAC name of dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene (CID 139260817) is dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene.

What is the SMILES notation for dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene?

The canonical SMILES for dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene is CCCCCC1(CCCCC)c2ccc3cc2c2cc(ccc21)c1cc2[n-]c1cc1nc(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(c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C4)C=c1c1ccc2c(c1)c1cc(ccc1C2(CCCCC)CCCCC)c1cc2[n-]c1cc1nc(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(c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C4)C=c31.[Zn+2].[Zn+2].

What is the InChIKey of dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene?

The InChIKey is AMYNZWPYTMVMED-MMBXKVRUSA-N. The full InChI is InChI=1S/C170H196N8.2Zn/c1-41-45-49-69-169(70-50-46-42-2)131-57-53-101-85-127(131)128-86-102(54-58-132(128)169)124-96-148-154(108-79-117(163(23,24)25)92-118(80-108)164(26,27)28)140-66-62-136(172-140)152(106-75-113(159(11,12)13)90-114(76-106)160(14,15)16)138-64-68-142(174-138)156(110-83-121(167(35,36)37)94-122(84-110)168(38,39)40)150-98-126(146(178-150)100-144(124)176-148)104-56-60-134-130(88-104)129-87-103(55-59-133(129)170(134,71-51-47-43-3)72-52-48-44-4)125-97-149-155(109-81-119(165(29,30)31)93-120(82-109)166(32,33)34)141-67-63-137(173-141)151(105-73-111(157(5,6)7)89-112(74-105)158(8,9)10)135-61-65-139(171-135)153(147-95-123(101)143(175-147)99-145(125)177-149)107-77-115(161(17,18)19)91-116(78-107)162(20,21)22;;/h53-68,73-100H,41-52,69-72H2,1-40H3;;/q-4;2*+2/b143-99-,144-100+,145-99+,146-100+,151-135-,151-137-,152-136+,152-138-,153-139-,153-147-,154-140-,154-148-,155-141-,155-149-,156-142-,156-150-;;.

What are the key properties of dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene?

dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene has a molecular weight of 2482.27 g/mol, XLogP of 45.71, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene is sourced from PubChem (CID 139260817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).