6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione

C78H98N4O2Si4 — CID 122384467

About 6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione

6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione (PubChem CID 122384467) has the molecular formula C78H98N4O2Si4 and a molecular weight of 1236.01 g/mol. Its IUPAC name is 6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione.

Molecular Properties

• Compound Name: 6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione
• PubChem CID: 122384467
• Molecular Formula: C78H98N4O2Si4
• Molecular Weight: 1236.01 g/mol
• Exact Mass: 1234.68
• IUPAC Name: 6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione
• SMILES: CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c(=O)c4[nH]c5c(C#C[Si](C(C)C)(C(C)C)C(C)C)c6cc7ccccc7cc6c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5[nH]c=4c(=O)c3nc12)(C(C)C)C(C)C
• InChI: InChI=1S/C78H98N4O2Si4/c1-45(2)85(46(3)4,47(5)6)37-33-61-65-41-57-29-25-26-30-58(57)42-66(65)62(34-38-86(48(7)8,49(9)10)50(11)12)70-69(61)79-73-74(80-70)78(84)76-75(77(73)83)81-71-63(35-39-87(51(13)14,52(15)16)53(17)18)67-43-59-31-27-28-32-60(59)44-68(67)64(72(71)82-76)36-40-88(54(19)20,55(21)22)56(23)24/h25-32,41-56,79-80H,1-24H3
• InChIKey: NPKUWOVLQYUAMO-UHFFFAOYSA-N
• XLogP: 20.93
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1236.01
LogP ≤ 5	20.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione?

The IUPAC name of 6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione (CID 122384467) is 6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione.

What is the SMILES notation for 6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione?

The canonical SMILES for 6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione is CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c(=O)c4[nH]c5c(C#C[Si](C(C)C)(C(C)C)C(C)C)c6cc7ccccc7cc6c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5[nH]c=4c(=O)c3nc12)(C(C)C)C(C)C.

What is the InChIKey of 6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione?

The InChIKey is NPKUWOVLQYUAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H98N4O2Si4/c1-45(2)85(46(3)4,47(5)6)37-33-61-65-41-57-29-25-26-30-58(57)42-66(65)62(34-38-86(48(7)8,49(9)10)50(11)12)70-69(61)79-73-74(80-70)78(84)76-75(77(73)83)81-71-63(35-39-87(51(13)14,52(15)16)53(17)18)67-43-59-31-27-28-32-60(59)44-68(67)64(72(71)82-76)36-40-88(54(19)20,55(21)22)56(23)24/h25-32,41-56,79-80H,1-24H3.

What are the key properties of 6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione?

6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione has a molecular weight of 1236.01 g/mol, XLogP of 20.93, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione is sourced from PubChem (CID 122384467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).