hexane;neodymium;tetrakis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tetrakis(tri(pyrazol-1-yl)boranuide)

C218H166B4N40Nd4-4 — CID 139131364

About hexane;neodymium;tetrakis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tetrakis(tri(pyrazol-1-yl)boranuide)

hexane;neodymium;tetrakis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tetrakis(tri(pyrazol-1-yl)boranuide) (PubChem CID 139131364) has the molecular formula C218H166B4N40Nd4-4 and a molecular weight of 3966.21 g/mol. Its IUPAC name is hexane;neodymium;tetrakis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tetrakis(tri(pyrazol-1-yl)boranuide).

Molecular Properties

• Compound Name: hexane;neodymium;tetrakis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tetrakis(tri(pyrazol-1-yl)boranuide)
• PubChem CID: 139131364
• Molecular Formula: C218H166B4N40Nd4-4
• Molecular Weight: 3966.21 g/mol
• Exact Mass: 3955.09
• IUPAC Name: hexane;neodymium;tetrakis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tetrakis(tri(pyrazol-1-yl)boranuide)
• SMILES: CCCCCC.[Nd].[Nd].[Nd].[Nd].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1
• InChI: InChI=1S/4C44H28N4.4C9H10BN6.C6H14.4Nd/c4*1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;4*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-3-5-6-4-2;;;;/h4*1-28H;4*1-10H;3-6H2,1-2H3;;;;/q;;;;4*-1
• InChIKey: IMKYYEKDVSNKQN-UHFFFAOYSA-N
• XLogP: 33.96
• TPSA: 439.44 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 266
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3966.21
LogP ≤ 5	33.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of hexane;neodymium;tetrakis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tetrakis(tri(pyrazol-1-yl)boranuide)?

The IUPAC name of hexane;neodymium;tetrakis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tetrakis(tri(pyrazol-1-yl)boranuide) (CID 139131364) is hexane;neodymium;tetrakis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tetrakis(tri(pyrazol-1-yl)boranuide).

What is the SMILES notation for hexane;neodymium;tetrakis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tetrakis(tri(pyrazol-1-yl)boranuide)?

The canonical SMILES for hexane;neodymium;tetrakis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tetrakis(tri(pyrazol-1-yl)boranuide) is CCCCCC.[Nd].[Nd].[Nd].[Nd].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.

What is the InChIKey of hexane;neodymium;tetrakis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tetrakis(tri(pyrazol-1-yl)boranuide)?

The InChIKey is IMKYYEKDVSNKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C44H28N4.4C9H10BN6.C6H14.4Nd/c4*1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;4*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-3-5-6-4-2;;;;/h4*1-28H;4*1-10H;3-6H2,1-2H3;;;;/q;;;;4*-1;;;;;.

What are the key properties of hexane;neodymium;tetrakis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tetrakis(tri(pyrazol-1-yl)boranuide)?

hexane;neodymium;tetrakis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tetrakis(tri(pyrazol-1-yl)boranuide) has a molecular weight of 3966.21 g/mol, XLogP of 33.96, 31 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for hexane;neodymium;tetrakis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tetrakis(tri(pyrazol-1-yl)boranuide) is sourced from PubChem (CID 139131364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).