3,4,6,8,11,12,19,34,35,37,39,42,43,50-tetradecamethyl-14,17,48-triazahexadecacyclo[26.22.2.02,27.05,26.07,24.09,22.010,15.016,21.020,33.023,32.025,30.029,38.031,36.040,52.041,46.047,51]dopentaconta-1(51),2(27),3,5,7,9(22),10,12,14,16,18,20,23,25,28,30,32,34,36,38,40(52),41(46),42,44,47,49-hexacosaene

C63H47N3 — CID 135195645

About 3,4,6,8,11,12,19,34,35,37,39,42,43,50-tetradecamethyl-14,17,48-triazahexadecacyclo[26.22.2.02,27.05,26.07,24.09,22.010,15.016,21.020,33.023,32.025,30.029,38.031,36.040,52.041,46.047,51]dopentaconta-1(51),2(27),3,5,7,9(22),10,12,14,16,18,20,23,25,28,30,32,34,36,38,40(52),41(46),42,44,47,49-hexacosaene

3,4,6,8,11,12,19,34,35,37,39,42,43,50-tetradecamethyl-14,17,48-triazahexadecacyclo[26.22.2.02,27.05,26.07,24.09,22.010,15.016,21.020,33.023,32.025,30.029,38.031,36.040,52.041,46.047,51]dopentaconta-1(51),2(27),3,5,7,9(22),10,12,14,16,18,20,23,25,28,30,32,34,36,38,40(52),41(46),42,44,47,49-hexacosaene (PubChem CID 135195645) has the molecular formula C63H47N3 and a molecular weight of 846.09 g/mol. Its IUPAC name is 3,4,6,8,11,12,19,34,35,37,39,42,43,50-tetradecamethyl-14,17,48-triazahexadecacyclo[26.22.2.02,27.05,26.07,24.09,22.010,15.016,21.020,33.023,32.025,30.029,38.031,36.040,52.041,46.047,51]dopentaconta-1(51),2(27),3,5,7,9(22),10,12,14,16,18,20,23,25,28,30,32,34,36,38,40(52),41(46),42,44,47,49-hexacosaene.

Molecular Properties

• Compound Name: 3,4,6,8,11,12,19,34,35,37,39,42,43,50-tetradecamethyl-14,17,48-triazahexadecacyclo[26.22.2.02,27.05,26.07,24.09,22.010,15.016,21.020,33.023,32.025,30.029,38.031,36.040,52.041,46.047,51]dopentaconta-1(51),2(27),3,5,7,9(22),10,12,14,16,18,20,23,25,28,30,32,34,36,38,40(52),41(46),42,44,47,49-hexacosaene
• PubChem CID: 135195645
• Molecular Formula: C63H47N3
• Molecular Weight: 846.09 g/mol
• Exact Mass: 845.38
• IUPAC Name: 3,4,6,8,11,12,19,34,35,37,39,42,43,50-tetradecamethyl-14,17,48-triazahexadecacyclo[26.22.2.02,27.05,26.07,24.09,22.010,15.016,21.020,33.023,32.025,30.029,38.031,36.040,52.041,46.047,51]dopentaconta-1(51),2(27),3,5,7,9(22),10,12,14,16,18,20,23,25,28,30,32,34,36,38,40(52),41(46),42,44,47,49-hexacosaene
• SMILES: Cc1ccc2c3ncc(C)c4c5c(C)c(C)c6c(C)c7c(C)c8c9c(C)c(C)cnc9c9ncc(C)c%10c%11c(C)c(C)c%12c(C)c%13c(C)c(c2c1C)c(c34)c1c%13c2c%12c%11c(c7c2c6c51)c8c9%10
• InChI: InChI=1S/C63H47N3/c1-20-15-16-34-41(24(20)5)44-32(13)39-30(11)37-27(8)29(10)43-36-23(4)19-66-63-60(36)54-45(46-25(6)21(2)17-65-62(46)63)33(14)40-31(12)38-26(7)28(9)42-35-22(3)18-64-61(34)59(35)53(44)57-49(39)55-48(37)52(43)58(54)50(40)56(55)47(38)51(42)57/h15-19H,1-14H3
• InChIKey: PNMWTVHQCYCWNG-UHFFFAOYSA-N
• XLogP: 17.55
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.09
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 3,4,6,8,11,12,19,34,35,37,39,42,43,50-tetradecamethyl-14,17,48-triazahexadecacyclo[26.22.2.02,27.05,26.07,24.09,22.010,15.016,21.020,33.023,32.025,30.029,38.031,36.040,52.041,46.047,51]dopentaconta-1(51),2(27),3,5,7,9(22),10,12,14,16,18,20,23,25,28,30,32,34,36,38,40(52),41(46),42,44,47,49-hexacosaene?

The IUPAC name of 3,4,6,8,11,12,19,34,35,37,39,42,43,50-tetradecamethyl-14,17,48-triazahexadecacyclo[26.22.2.02,27.05,26.07,24.09,22.010,15.016,21.020,33.023,32.025,30.029,38.031,36.040,52.041,46.047,51]dopentaconta-1(51),2(27),3,5,7,9(22),10,12,14,16,18,20,23,25,28,30,32,34,36,38,40(52),41(46),42,44,47,49-hexacosaene (CID 135195645) is 3,4,6,8,11,12,19,34,35,37,39,42,43,50-tetradecamethyl-14,17,48-triazahexadecacyclo[26.22.2.02,27.05,26.07,24.09,22.010,15.016,21.020,33.023,32.025,30.029,38.031,36.040,52.041,46.047,51]dopentaconta-1(51),2(27),3,5,7,9(22),10,12,14,16,18,20,23,25,28,30,32,34,36,38,40(52),41(46),42,44,47,49-hexacosaene.

What is the SMILES notation for 3,4,6,8,11,12,19,34,35,37,39,42,43,50-tetradecamethyl-14,17,48-triazahexadecacyclo[26.22.2.02,27.05,26.07,24.09,22.010,15.016,21.020,33.023,32.025,30.029,38.031,36.040,52.041,46.047,51]dopentaconta-1(51),2(27),3,5,7,9(22),10,12,14,16,18,20,23,25,28,30,32,34,36,38,40(52),41(46),42,44,47,49-hexacosaene?

The canonical SMILES for 3,4,6,8,11,12,19,34,35,37,39,42,43,50-tetradecamethyl-14,17,48-triazahexadecacyclo[26.22.2.02,27.05,26.07,24.09,22.010,15.016,21.020,33.023,32.025,30.029,38.031,36.040,52.041,46.047,51]dopentaconta-1(51),2(27),3,5,7,9(22),10,12,14,16,18,20,23,25,28,30,32,34,36,38,40(52),41(46),42,44,47,49-hexacosaene is Cc1ccc2c3ncc(C)c4c5c(C)c(C)c6c(C)c7c(C)c8c9c(C)c(C)cnc9c9ncc(C)c%10c%11c(C)c(C)c%12c(C)c%13c(C)c(c2c1C)c(c34)c1c%13c2c%12c%11c(c7c2c6c51)c8c9%10.

What is the InChIKey of 3,4,6,8,11,12,19,34,35,37,39,42,43,50-tetradecamethyl-14,17,48-triazahexadecacyclo[26.22.2.02,27.05,26.07,24.09,22.010,15.016,21.020,33.023,32.025,30.029,38.031,36.040,52.041,46.047,51]dopentaconta-1(51),2(27),3,5,7,9(22),10,12,14,16,18,20,23,25,28,30,32,34,36,38,40(52),41(46),42,44,47,49-hexacosaene?

The InChIKey is PNMWTVHQCYCWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H47N3/c1-20-15-16-34-41(24(20)5)44-32(13)39-30(11)37-27(8)29(10)43-36-23(4)19-66-63-60(36)54-45(46-25(6)21(2)17-65-62(46)63)33(14)40-31(12)38-26(7)28(9)42-35-22(3)18-64-61(34)59(35)53(44)57-49(39)55-48(37)52(43)58(54)50(40)56(55)47(38)51(42)57/h15-19H,1-14H3.

What are the key properties of 3,4,6,8,11,12,19,34,35,37,39,42,43,50-tetradecamethyl-14,17,48-triazahexadecacyclo[26.22.2.02,27.05,26.07,24.09,22.010,15.016,21.020,33.023,32.025,30.029,38.031,36.040,52.041,46.047,51]dopentaconta-1(51),2(27),3,5,7,9(22),10,12,14,16,18,20,23,25,28,30,32,34,36,38,40(52),41(46),42,44,47,49-hexacosaene?

3,4,6,8,11,12,19,34,35,37,39,42,43,50-tetradecamethyl-14,17,48-triazahexadecacyclo[26.22.2.02,27.05,26.07,24.09,22.010,15.016,21.020,33.023,32.025,30.029,38.031,36.040,52.041,46.047,51]dopentaconta-1(51),2(27),3,5,7,9(22),10,12,14,16,18,20,23,25,28,30,32,34,36,38,40(52),41(46),42,44,47,49-hexacosaene has a molecular weight of 846.09 g/mol, XLogP of 17.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6,8,11,12,19,34,35,37,39,42,43,50-tetradecamethyl-14,17,48-triazahexadecacyclo[26.22.2.02,27.05,26.07,24.09,22.010,15.016,21.020,33.023,32.025,30.029,38.031,36.040,52.041,46.047,51]dopentaconta-1(51),2(27),3,5,7,9(22),10,12,14,16,18,20,23,25,28,30,32,34,36,38,40(52),41(46),42,44,47,49-hexacosaene is sourced from PubChem (CID 135195645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).