45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene

C44H30N10 — CID 147272901

About 45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene

45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene (PubChem CID 147272901) has the molecular formula C44H30N10 and a molecular weight of 698.79 g/mol. Its IUPAC name is 45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene.

Molecular Properties

• Compound Name: 45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene
• PubChem CID: 147272901
• Molecular Formula: C44H30N10
• Molecular Weight: 698.79 g/mol
• Exact Mass: 698.27
• IUPAC Name: 45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene
• SMILES: C1=C/C2=c3\cc/c([nH]3)=c3\cc/c([nH]3)=C\C3=N/C(=c4/cc/c([nH]4)=C\C4=N/C(=c5/cc/c([nH]5)=c5\cc/c([nH]5)=C\C5=N/C(=c6/cc/c([nH]6)=C\C1=N2)C=C5)C=C4)C=C3
• InChI: InChI=1S/C44H30N10/c1-9-33-34-10-2-26(46-34)22-30-6-14-39(50-30)43-19-20-44(54-43)40-16-8-32(52-40)24-28-4-12-36(48-28)35-11-3-27(47-35)23-31-7-15-38(51-31)42-18-17-41(53-42)37-13-5-29(49-37)21-25(1)45-33/h1-24,45,48,50-51,53-54H/b25-21+,26-22+,27-23+,28-24+,29-21+,30-22+,31-23+,32-24+,34-33-,36-35-,41-37-,42-38-,43-39-,44-40-
• InChIKey: CQUFBWFATUYVPU-BFOIJIBISA-N
• XLogP: 0.94
• TPSA: 144.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.79
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene?

The IUPAC name of 45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene (CID 147272901) is 45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene.

What is the SMILES notation for 45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene?

The canonical SMILES for 45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene is C1=C/C2=c3\cc/c([nH]3)=c3\cc/c([nH]3)=C\C3=N/C(=c4/cc/c([nH]4)=C\C4=N/C(=c5/cc/c([nH]5)=c5\cc/c([nH]5)=C\C5=N/C(=c6/cc/c([nH]6)=C\C1=N2)C=C5)C=C4)C=C3.

What is the InChIKey of 45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene?

The InChIKey is CQUFBWFATUYVPU-BFOIJIBISA-N. The full InChI is InChI=1S/C44H30N10/c1-9-33-34-10-2-26(46-34)22-30-6-14-39(50-30)43-19-20-44(54-43)40-16-8-32(52-40)24-28-4-12-36(48-28)35-11-3-27(47-35)23-31-7-15-38(51-31)42-18-17-41(53-42)37-13-5-29(49-37)21-25(1)45-33/h1-24,45,48,50-51,53-54H/b25-21+,26-22+,27-23+,28-24+,29-21+,30-22+,31-23+,32-24+,34-33-,36-35-,41-37-,42-38-,43-39-,44-40-.

What are the key properties of 45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene?

45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene has a molecular weight of 698.79 g/mol, XLogP of 0.94, 0 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentaconta-1,3,5,7,9,11(52),12,14,16,18,20(50),21,23,25,27,29,31,33(47),34,36,38,40,42(45),43-tetracosaene is sourced from PubChem (CID 147272901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).