15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone

C86H82N2O12 — CID 101246327

IUPAC15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone
SMILESCC(C)(C)c1cc2c3c(c1)CC1=CC(=O)C=C(Cc4cc(C(C)(C)C)cc(c4OCc4cccc(n4)COc4c5cc(C(C)(C)C)cc4CC4=CC(=O)C=C(Cc6cc(C(C)(C)C)cc(c6OCc6cccc(n6)CO3)CC3=CC(=O)C=C(C5)C3=O)C4=O)CC3=CC(=O)C=C(C2)C3=O)C1=O
InChIInChI=1S/C86H82N2O12/c1-83(2,3)63-27-55-19-47-35-71(89)37-49(75(47)93)21-57-29-64(84(4,5)6)30-58-22-50-38-72(90)36-48(76(50)94)20-56(28-63)79(55)97-43-67-15-13-16-68(87-67)44-98-81-59-23-51-39-73(91)41-53(77(51)95)25-61-33-66(86(10,11)12)34-62(82(61)100-46-70-18-14-17-69(88-70)45-99-80(57)58)26-54-42-74(92)40-52(78(54)96)24-60(81)32-65(31-59)85(7,8)9/h13-18,27-42H,19-26,43-46H2,1-12H3
InChIKeyXCIGNZRXKNNTJC-UHFFFAOYSA-N
MW1335.60 g/mol
LogP14.08
Rot. Bonds

About 15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone

15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone (PubChem CID 101246327) has the molecular formula C86H82N2O12 and a molecular weight of 1335.60 g/mol. Its IUPAC name is 15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone.

Molecular Properties

Compound Name15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone
PubChem CID101246327
Molecular FormulaC86H82N2O12
Molecular Weight1335.60 g/mol
Exact Mass1334.59
IUPAC Name15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone
SMILESCC(C)(C)c1cc2c3c(c1)CC1=CC(=O)C=C(Cc4cc(C(C)(C)C)cc(c4OCc4cccc(n4)COc4c5cc(C(C)(C)C)cc4CC4=CC(=O)C=C(Cc6cc(C(C)(C)C)cc(c6OCc6cccc(n6)CO3)CC3=CC(=O)C=C(C5)C3=O)C4=O)CC3=CC(=O)C=C(C2)C3=O)C1=O
InChIInChI=1S/C86H82N2O12/c1-83(2,3)63-27-55-19-47-35-71(89)37-49(75(47)93)21-57-29-64(84(4,5)6)30-58-22-50-38-72(90)36-48(76(50)94)20-56(28-63)79(55)97-43-67-15-13-16-68(87-67)44-98-81-59-23-51-39-73(91)41-53(77(51)95)25-61-33-66(86(10,11)12)34-62(82(61)100-46-70-18-14-17-69(88-70)45-99-80(57)58)26-54-42-74(92)40-52(78(54)96)24-60(81)32-65(31-59)85(7,8)9/h13-18,27-42H,19-26,43-46H2,1-12H3
InChIKeyXCIGNZRXKNNTJC-UHFFFAOYSA-N
XLogP14.08
TPSA199.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.60
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone?
The IUPAC name of 15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone (CID 101246327) is 15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone.
What is the SMILES notation for 15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone?
The canonical SMILES for 15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone is CC(C)(C)c1cc2c3c(c1)CC1=CC(=O)C=C(Cc4cc(C(C)(C)C)cc(c4OCc4cccc(n4)COc4c5cc(C(C)(C)C)cc4CC4=CC(=O)C=C(Cc6cc(C(C)(C)C)cc(c6OCc6cccc(n6)CO3)CC3=CC(=O)C=C(C5)C3=O)C4=O)CC3=CC(=O)C=C(C2)C3=O)C1=O.
What is the InChIKey of 15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone?
The InChIKey is XCIGNZRXKNNTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H82N2O12/c1-83(2,3)63-27-55-19-47-35-71(89)37-49(75(47)93)21-57-29-64(84(4,5)6)30-58-22-50-38-72(90)36-48(76(50)94)20-56(28-63)79(55)97-43-67-15-13-16-68(87-67)44-98-81-59-23-51-39-73(91)41-53(77(51)95)25-61-33-66(86(10,11)12)34-62(82(61)100-46-70-18-14-17-69(88-70)45-99-80(57)58)26-54-42-74(92)40-52(78(54)96)24-60(81)32-65(31-59)85(7,8)9/h13-18,27-42H,19-26,43-46H2,1-12H3.
What are the key properties of 15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone?
15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone has a molecular weight of 1335.60 g/mol, XLogP of 14.08, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 15,27,43,55-tetratert-butyl-3,11,31,39-tetraoxa-66,75-diazatridecacyclo[39.15.7.713,29.15,9.119,23.133,37.147,51.158,62.02,53.012,17.025,30.040,45.168,72]hexaheptaconta-1,5(75),6,8,12,14,16,19,22,25,27,29,33,35,37(66),40,42,44,47,50,53,55,58,61,68,71-hexacosaene-21,49,60,64,65,70,74,76-octone is sourced from PubChem (CID 101246327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).