2,19,36,53-tetrakis(3,5-ditert-butylphenyl)-7,14,24,31,41,48,58,65,69,70,71,72-dodecazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1(69),2,4,6,8,10,12,14,16,18,20(71),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-pentatriacontaene

C116H110N12 — CID 58544757

About 2,19,36,53-tetrakis(3,5-ditert-butylphenyl)-7,14,24,31,41,48,58,65,69,70,71,72-dodecazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1(69),2,4,6,8,10,12,14,16,18,20(71),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-pentatriacontaene

2,19,36,53-tetrakis(3,5-ditert-butylphenyl)-7,14,24,31,41,48,58,65,69,70,71,72-dodecazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1(69),2,4,6,8,10,12,14,16,18,20(71),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-pentatriacontaene (PubChem CID 58544757) has the molecular formula C116H110N12 and a molecular weight of 1672.24 g/mol. Its IUPAC name is 2,19,36,53-tetrakis(3,5-ditert-butylphenyl)-7,14,24,31,41,48,58,65,69,70,71,72-dodecazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1(69),2,4,6,8,10,12,14,16,18,20(71),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-pentatriacontaene.

Molecular Properties

• Compound Name: 2,19,36,53-tetrakis(3,5-ditert-butylphenyl)-7,14,24,31,41,48,58,65,69,70,71,72-dodecazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1(69),2,4,6,8,10,12,14,16,18,20(71),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-pentatriacontaene
• PubChem CID: 58544757
• Molecular Formula: C116H110N12
• Molecular Weight: 1672.24 g/mol
• Exact Mass: 1670.90
• IUPAC Name: 2,19,36,53-tetrakis(3,5-ditert-butylphenyl)-7,14,24,31,41,48,58,65,69,70,71,72-dodecazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1(69),2,4,6,8,10,12,14,16,18,20(71),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-pentatriacontaene
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4[nH]c(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6[nH]c2c2cc7nc8ccccc8nc7cc62)-c2cc6nc7ccccc7nc6cc2-5)c2cc5nc6ccccc6nc5cc42)-c2cc4nc5ccccc5nc4cc2-3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C116H110N12/c1-109(2,3)65-41-61(42-66(49-65)110(4,5)6)97-101-73-53-89-91(119-83-35-27-25-33-81(83)117-89)55-75(73)103(125-101)98(62-43-67(111(7,8)9)50-68(44-62)112(10,11)12)105-77-57-93-95(123-87-39-31-29-37-85(87)121-93)59-79(77)107(127-105)100(64-47-71(115(19,20)21)52-72(48-64)116(22,23)24)108-80-60-96-94(122-86-38-30-32-40-88(86)124-96)58-78(80)106(128-108)99(63-45-69(113(13,14)15)51-70(46-63)114(16,17)18)104-76-56-92-90(54-74(76)102(97)126-104)118-82-34-26-28-36-84(82)120-92/h25-60,125,128H,1-24H3/b101-97-,102-97-,103-98-,104-99-,105-98-,106-99-,107-100-,108-100-
• InChIKey: ZNGGFIDVRKMWMZ-INTYCQEPSA-N
• XLogP: 30.72
• TPSA: 160.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1672.24
LogP ≤ 5	30.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,19,36,53-tetrakis(3,5-ditert-butylphenyl)-7,14,24,31,41,48,58,65,69,70,71,72-dodecazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1(69),2,4,6,8,10,12,14,16,18,20(71),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-pentatriacontaene?

The IUPAC name of 2,19,36,53-tetrakis(3,5-ditert-butylphenyl)-7,14,24,31,41,48,58,65,69,70,71,72-dodecazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1(69),2,4,6,8,10,12,14,16,18,20(71),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-pentatriacontaene (CID 58544757) is 2,19,36,53-tetrakis(3,5-ditert-butylphenyl)-7,14,24,31,41,48,58,65,69,70,71,72-dodecazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1(69),2,4,6,8,10,12,14,16,18,20(71),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-pentatriacontaene.

What is the SMILES notation for 2,19,36,53-tetrakis(3,5-ditert-butylphenyl)-7,14,24,31,41,48,58,65,69,70,71,72-dodecazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1(69),2,4,6,8,10,12,14,16,18,20(71),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-pentatriacontaene?

The canonical SMILES for 2,19,36,53-tetrakis(3,5-ditert-butylphenyl)-7,14,24,31,41,48,58,65,69,70,71,72-dodecazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1(69),2,4,6,8,10,12,14,16,18,20(71),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-pentatriacontaene is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4[nH]c(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6[nH]c2c2cc7nc8ccccc8nc7cc62)-c2cc6nc7ccccc7nc6cc2-5)c2cc5nc6ccccc6nc5cc42)-c2cc4nc5ccccc5nc4cc2-3)cc(C(C)(C)C)c1.

What is the InChIKey of 2,19,36,53-tetrakis(3,5-ditert-butylphenyl)-7,14,24,31,41,48,58,65,69,70,71,72-dodecazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1(69),2,4,6,8,10,12,14,16,18,20(71),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-pentatriacontaene?

The InChIKey is ZNGGFIDVRKMWMZ-INTYCQEPSA-N. The full InChI is InChI=1S/C116H110N12/c1-109(2,3)65-41-61(42-66(49-65)110(4,5)6)97-101-73-53-89-91(119-83-35-27-25-33-81(83)117-89)55-75(73)103(125-101)98(62-43-67(111(7,8)9)50-68(44-62)112(10,11)12)105-77-57-93-95(123-87-39-31-29-37-85(87)121-93)59-79(77)107(127-105)100(64-47-71(115(19,20)21)52-72(48-64)116(22,23)24)108-80-60-96-94(122-86-38-30-32-40-88(86)124-96)58-78(80)106(128-108)99(63-45-69(113(13,14)15)51-70(46-63)114(16,17)18)104-76-56-92-90(54-74(76)102(97)126-104)118-82-34-26-28-36-84(82)120-92/h25-60,125,128H,1-24H3/b101-97-,102-97-,103-98-,104-99-,105-98-,106-99-,107-100-,108-100-.

What are the key properties of 2,19,36,53-tetrakis(3,5-ditert-butylphenyl)-7,14,24,31,41,48,58,65,69,70,71,72-dodecazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1(69),2,4,6,8,10,12,14,16,18,20(71),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-pentatriacontaene?

2,19,36,53-tetrakis(3,5-ditert-butylphenyl)-7,14,24,31,41,48,58,65,69,70,71,72-dodecazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1(69),2,4,6,8,10,12,14,16,18,20(71),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-pentatriacontaene has a molecular weight of 1672.24 g/mol, XLogP of 30.72, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,19,36,53-tetrakis(3,5-ditert-butylphenyl)-7,14,24,31,41,48,58,65,69,70,71,72-dodecazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1(69),2,4,6,8,10,12,14,16,18,20(71),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67-pentatriacontaene is sourced from PubChem (CID 58544757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).