buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene

C61H44N4 — CID 144696773

About buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene

buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene (PubChem CID 144696773) has the molecular formula C61H44N4 and a molecular weight of 833.05 g/mol. Its IUPAC name is buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
• PubChem CID: 144696773
• Molecular Formula: C61H44N4
• Molecular Weight: 833.05 g/mol
• Exact Mass: 832.36
• IUPAC Name: buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
• SMILES: C/C=C\C=C/c1cc(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4c5c(c6ccccc6c6c5c5ccccc5n6-c5ccccc5)c5ccccc5c43)cc2)n1.C=CC=C
• InChI: InChI=1S/C57H38N4.C4H6/c1-2-3-6-21-39-36-48(37-19-7-4-8-20-37)59-57(58-39)38-32-34-41(35-33-38)61-50-31-18-16-29-47(50)53-54-51(43-25-12-14-27-45(43)56(53)61)42-24-11-13-26-44(42)55-52(54)46-28-15-17-30-49(46)60(55)40-22-9-5-10-23-40;1-3-4-2/h2-36H,1H3;3-4H,1-2H2/b3-2-,21-6-
• InChIKey: IEJBZPBZDPNSSA-MVDDHDJFSA-N
• XLogP: 16.41
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.05
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?

The IUPAC name of buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene (CID 144696773) is buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene.

What is the SMILES notation for buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?

The canonical SMILES for buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene is C/C=C\C=C/c1cc(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4c5c(c6ccccc6c6c5c5ccccc5n6-c5ccccc5)c5ccccc5c43)cc2)n1.C=CC=C.

What is the InChIKey of buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?

The InChIKey is IEJBZPBZDPNSSA-MVDDHDJFSA-N. The full InChI is InChI=1S/C57H38N4.C4H6/c1-2-3-6-21-39-36-48(37-19-7-4-8-20-37)59-57(58-39)38-32-34-41(35-33-38)61-50-31-18-16-29-47(50)53-54-51(43-25-12-14-27-45(43)56(53)61)42-24-11-13-26-44(42)55-52(54)46-28-15-17-30-49(46)60(55)40-22-9-5-10-23-40;1-3-4-2/h2-36H,1H3;3-4H,1-2H2/b3-2-,21-6-;.

What are the key properties of buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?

buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene has a molecular weight of 833.05 g/mol, XLogP of 16.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene is sourced from PubChem (CID 144696773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).