6,25,28,47-tetrachloro-10,21,32,43-tetrakis(3-hexylundecyl)-10,21,32,43-tetrazapentadecacyclo[39.7.1.14,8.115,19.134,38.02,39.03,14.05,48.016,37.017,26.018,23.027,36.030,35.045,49.012,52]dopentaconta-1,3,5,7,12(52),13,15(51),16,18,23,25,27,29,34,36,38(50),39,41(49),45,47-icosaene-9,11,20,22,31,33,42,44-octone

C116H148Cl4N4O8 — CID 102497919

About 6,25,28,47-tetrachloro-10,21,32,43-tetrakis(3-hexylundecyl)-10,21,32,43-tetrazapentadecacyclo[39.7.1.14,8.115,19.134,38.02,39.03,14.05,48.016,37.017,26.018,23.027,36.030,35.045,49.012,52]dopentaconta-1,3,5,7,12(52),13,15(51),16,18,23,25,27,29,34,36,38(50),39,41(49),45,47-icosaene-9,11,20,22,31,33,42,44-octone

6,25,28,47-tetrachloro-10,21,32,43-tetrakis(3-hexylundecyl)-10,21,32,43-tetrazapentadecacyclo[39.7.1.14,8.115,19.134,38.02,39.03,14.05,48.016,37.017,26.018,23.027,36.030,35.045,49.012,52]dopentaconta-1,3,5,7,12(52),13,15(51),16,18,23,25,27,29,34,36,38(50),39,41(49),45,47-icosaene-9,11,20,22,31,33,42,44-octone (PubChem CID 102497919) has the molecular formula C116H148Cl4N4O8 and a molecular weight of 1868.29 g/mol. Its IUPAC name is 6,25,28,47-tetrachloro-10,21,32,43-tetrakis(3-hexylundecyl)-10,21,32,43-tetrazapentadecacyclo[39.7.1.14,8.115,19.134,38.02,39.03,14.05,48.016,37.017,26.018,23.027,36.030,35.045,49.012,52]dopentaconta-1,3,5,7,12(52),13,15(51),16,18,23,25,27,29,34,36,38(50),39,41(49),45,47-icosaene-9,11,20,22,31,33,42,44-octone.

Molecular Properties

• Compound Name: 6,25,28,47-tetrachloro-10,21,32,43-tetrakis(3-hexylundecyl)-10,21,32,43-tetrazapentadecacyclo[39.7.1.14,8.115,19.134,38.02,39.03,14.05,48.016,37.017,26.018,23.027,36.030,35.045,49.012,52]dopentaconta-1,3,5,7,12(52),13,15(51),16,18,23,25,27,29,34,36,38(50),39,41(49),45,47-icosaene-9,11,20,22,31,33,42,44-octone
• PubChem CID: 102497919
• Molecular Formula: C116H148Cl4N4O8
• Molecular Weight: 1868.29 g/mol
• Exact Mass: 1865.01
• IUPAC Name: 6,25,28,47-tetrachloro-10,21,32,43-tetrakis(3-hexylundecyl)-10,21,32,43-tetrazapentadecacyclo[39.7.1.14,8.115,19.134,38.02,39.03,14.05,48.016,37.017,26.018,23.027,36.030,35.045,49.012,52]dopentaconta-1,3,5,7,12(52),13,15(51),16,18,23,25,27,29,34,36,38(50),39,41(49),45,47-icosaene-9,11,20,22,31,33,42,44-octone
• SMILES: CCCCCCCCC(CCCCCC)CCn1c(=O)c2cc(Cl)c3c4c(Cl)cc5c(=O)n(CCC(CCCCCC)CCCCCCCC)c(=O)c6cc7c8cc9c(=O)n(CCC(CCCCCC)CCCCCCCC)c(=O)c%10cc(Cl)c%11c%12c(Cl)cc%13c(=O)n(CCC(CCCCCC)CCCCCCCC)c(=O)c%14cc(c%15cc(c1=O)c2c3c%15c7c4c56)c(c8c%11c%109)c%12c%13%14
• InChI: InChI=1S/C116H148Cl4N4O8/c1-9-17-25-33-37-45-53-73(49-41-29-21-13-5)57-61-121-109(125)81-65-77-78-66-82-94-87(115(131)122(110(82)126)62-58-74(50-42-30-22-14-6)54-46-38-34-26-18-10-2)71-91(119)103-104-92(120)72-88-96-84(112(128)124(116(88)132)64-60-76(52-44-32-24-16-8)56-48-40-36-28-20-12-4)68-80(100(108(96)104)98(78)106(94)103)79-67-83-95-86(70-90(118)102-101-89(117)69-85(113(121)129)93(81)105(101)97(77)99(79)107(95)102)114(130)123(111(83)127)63-59-75(51-43-31-23-15-7)55-47-39-35-27-19-11-3/h65-76H,9-64H2,1-8H3/b78-77-,80-79-
• InChIKey: IHSYOBAGBYQLCH-BEHOECMJSA-N
• XLogP: 33.51
• TPSA: 156.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 60
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.29
LogP ≤ 5	33.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6,25,28,47-tetrachloro-10,21,32,43-tetrakis(3-hexylundecyl)-10,21,32,43-tetrazapentadecacyclo[39.7.1.14,8.115,19.134,38.02,39.03,14.05,48.016,37.017,26.018,23.027,36.030,35.045,49.012,52]dopentaconta-1,3,5,7,12(52),13,15(51),16,18,23,25,27,29,34,36,38(50),39,41(49),45,47-icosaene-9,11,20,22,31,33,42,44-octone?

The IUPAC name of 6,25,28,47-tetrachloro-10,21,32,43-tetrakis(3-hexylundecyl)-10,21,32,43-tetrazapentadecacyclo[39.7.1.14,8.115,19.134,38.02,39.03,14.05,48.016,37.017,26.018,23.027,36.030,35.045,49.012,52]dopentaconta-1,3,5,7,12(52),13,15(51),16,18,23,25,27,29,34,36,38(50),39,41(49),45,47-icosaene-9,11,20,22,31,33,42,44-octone (CID 102497919) is 6,25,28,47-tetrachloro-10,21,32,43-tetrakis(3-hexylundecyl)-10,21,32,43-tetrazapentadecacyclo[39.7.1.14,8.115,19.134,38.02,39.03,14.05,48.016,37.017,26.018,23.027,36.030,35.045,49.012,52]dopentaconta-1,3,5,7,12(52),13,15(51),16,18,23,25,27,29,34,36,38(50),39,41(49),45,47-icosaene-9,11,20,22,31,33,42,44-octone.

What is the SMILES notation for 6,25,28,47-tetrachloro-10,21,32,43-tetrakis(3-hexylundecyl)-10,21,32,43-tetrazapentadecacyclo[39.7.1.14,8.115,19.134,38.02,39.03,14.05,48.016,37.017,26.018,23.027,36.030,35.045,49.012,52]dopentaconta-1,3,5,7,12(52),13,15(51),16,18,23,25,27,29,34,36,38(50),39,41(49),45,47-icosaene-9,11,20,22,31,33,42,44-octone?

The canonical SMILES for 6,25,28,47-tetrachloro-10,21,32,43-tetrakis(3-hexylundecyl)-10,21,32,43-tetrazapentadecacyclo[39.7.1.14,8.115,19.134,38.02,39.03,14.05,48.016,37.017,26.018,23.027,36.030,35.045,49.012,52]dopentaconta-1,3,5,7,12(52),13,15(51),16,18,23,25,27,29,34,36,38(50),39,41(49),45,47-icosaene-9,11,20,22,31,33,42,44-octone is CCCCCCCCC(CCCCCC)CCn1c(=O)c2cc(Cl)c3c4c(Cl)cc5c(=O)n(CCC(CCCCCC)CCCCCCCC)c(=O)c6cc7c8cc9c(=O)n(CCC(CCCCCC)CCCCCCCC)c(=O)c%10cc(Cl)c%11c%12c(Cl)cc%13c(=O)n(CCC(CCCCCC)CCCCCCCC)c(=O)c%14cc(c%15cc(c1=O)c2c3c%15c7c4c56)c(c8c%11c%109)c%12c%13%14.

What is the InChIKey of 6,25,28,47-tetrachloro-10,21,32,43-tetrakis(3-hexylundecyl)-10,21,32,43-tetrazapentadecacyclo[39.7.1.14,8.115,19.134,38.02,39.03,14.05,48.016,37.017,26.018,23.027,36.030,35.045,49.012,52]dopentaconta-1,3,5,7,12(52),13,15(51),16,18,23,25,27,29,34,36,38(50),39,41(49),45,47-icosaene-9,11,20,22,31,33,42,44-octone?

The InChIKey is IHSYOBAGBYQLCH-BEHOECMJSA-N. The full InChI is InChI=1S/C116H148Cl4N4O8/c1-9-17-25-33-37-45-53-73(49-41-29-21-13-5)57-61-121-109(125)81-65-77-78-66-82-94-87(115(131)122(110(82)126)62-58-74(50-42-30-22-14-6)54-46-38-34-26-18-10-2)71-91(119)103-104-92(120)72-88-96-84(112(128)124(116(88)132)64-60-76(52-44-32-24-16-8)56-48-40-36-28-20-12-4)68-80(100(108(96)104)98(78)106(94)103)79-67-83-95-86(70-90(118)102-101-89(117)69-85(113(121)129)93(81)105(101)97(77)99(79)107(95)102)114(130)123(111(83)127)63-59-75(51-43-31-23-15-7)55-47-39-35-27-19-11-3/h65-76H,9-64H2,1-8H3/b78-77-,80-79-.

What are the key properties of 6,25,28,47-tetrachloro-10,21,32,43-tetrakis(3-hexylundecyl)-10,21,32,43-tetrazapentadecacyclo[39.7.1.14,8.115,19.134,38.02,39.03,14.05,48.016,37.017,26.018,23.027,36.030,35.045,49.012,52]dopentaconta-1,3,5,7,12(52),13,15(51),16,18,23,25,27,29,34,36,38(50),39,41(49),45,47-icosaene-9,11,20,22,31,33,42,44-octone?

6,25,28,47-tetrachloro-10,21,32,43-tetrakis(3-hexylundecyl)-10,21,32,43-tetrazapentadecacyclo[39.7.1.14,8.115,19.134,38.02,39.03,14.05,48.016,37.017,26.018,23.027,36.030,35.045,49.012,52]dopentaconta-1,3,5,7,12(52),13,15(51),16,18,23,25,27,29,34,36,38(50),39,41(49),45,47-icosaene-9,11,20,22,31,33,42,44-octone has a molecular weight of 1868.29 g/mol, XLogP of 33.51, 60 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6,25,28,47-tetrachloro-10,21,32,43-tetrakis(3-hexylundecyl)-10,21,32,43-tetrazapentadecacyclo[39.7.1.14,8.115,19.134,38.02,39.03,14.05,48.016,37.017,26.018,23.027,36.030,35.045,49.012,52]dopentaconta-1,3,5,7,12(52),13,15(51),16,18,23,25,27,29,34,36,38(50),39,41(49),45,47-icosaene-9,11,20,22,31,33,42,44-octone is sourced from PubChem (CID 102497919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).