benzene;4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)corrin-5,10,15-triylium-21,22,23,24-tetraid-5-yl]benzonitrile;gold(1+)

C51H33AuN6O2 — CID 139047689

About benzene;4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)corrin-5,10,15-triylium-21,22,23,24-tetraid-5-yl]benzonitrile;gold(1+)

benzene;4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)corrin-5,10,15-triylium-21,22,23,24-tetraid-5-yl]benzonitrile;gold(1+) (PubChem CID 139047689) has the molecular formula C51H33AuN6O2 and a molecular weight of 958.83 g/mol. Its IUPAC name is benzene;4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)corrin-5,10,15-triylium-21,22,23,24-tetraid-5-yl]benzonitrile;gold(1+).

Molecular Properties

• Compound Name: benzene;4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)corrin-5,10,15-triylium-21,22,23,24-tetraid-5-yl]benzonitrile;gold(1+)
• PubChem CID: 139047689
• Molecular Formula: C51H33AuN6O2
• Molecular Weight: 958.83 g/mol
• Exact Mass: 958.23
• IUPAC Name: benzene;4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)corrin-5,10,15-triylium-21,22,23,24-tetraid-5-yl]benzonitrile;gold(1+)
• SMILES: COc1ccc2c(OC)ccc([C+]3c4ccc([n-]4)[C+](c4ccc(C#N)cc4)c4ccc([n-]4)-c4ccc([n-]4)[C+](c4ccc(C#N)cc4)c4ccc3[n-]4)c2c1.[Au+].c1ccccc1
• InChI: InChI=1S/C45H27N6O2.C6H6.Au/c1-52-30-11-12-31-33(23-30)32(13-22-42(31)53-2)45-40-20-18-38(50-40)43(28-7-3-26(24-46)4-8-28)36-16-14-34(48-36)35-15-17-37(49-35)44(39-19-21-41(45)51-39)29-9-5-27(25-47)6-10-29;1-2-4-6-5-3-1;/h3-23H,1-2H3;1-6H;/q-1;;+1
• InChIKey: CHSIUBNQXUESIB-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 122.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.83
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)corrin-5,10,15-triylium-21,22,23,24-tetraid-5-yl]benzonitrile;gold(1+)?

The IUPAC name of benzene;4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)corrin-5,10,15-triylium-21,22,23,24-tetraid-5-yl]benzonitrile;gold(1+) (CID 139047689) is benzene;4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)corrin-5,10,15-triylium-21,22,23,24-tetraid-5-yl]benzonitrile;gold(1+).

What is the SMILES notation for benzene;4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)corrin-5,10,15-triylium-21,22,23,24-tetraid-5-yl]benzonitrile;gold(1+)?

The canonical SMILES for benzene;4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)corrin-5,10,15-triylium-21,22,23,24-tetraid-5-yl]benzonitrile;gold(1+) is COc1ccc2c(OC)ccc([C+]3c4ccc([n-]4)[C+](c4ccc(C#N)cc4)c4ccc([n-]4)-c4ccc([n-]4)[C+](c4ccc(C#N)cc4)c4ccc3[n-]4)c2c1.[Au+].c1ccccc1.

What is the InChIKey of benzene;4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)corrin-5,10,15-triylium-21,22,23,24-tetraid-5-yl]benzonitrile;gold(1+)?

The InChIKey is CHSIUBNQXUESIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N6O2.C6H6.Au/c1-52-30-11-12-31-33(23-30)32(13-22-42(31)53-2)45-40-20-18-38(50-40)43(28-7-3-26(24-46)4-8-28)36-16-14-34(48-36)35-15-17-37(49-35)44(39-19-21-41(45)51-39)29-9-5-27(25-47)6-10-29;1-2-4-6-5-3-1;/h3-23H,1-2H3;1-6H;/q-1;;+1.

What are the key properties of benzene;4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)corrin-5,10,15-triylium-21,22,23,24-tetraid-5-yl]benzonitrile;gold(1+)?

benzene;4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)corrin-5,10,15-triylium-21,22,23,24-tetraid-5-yl]benzonitrile;gold(1+) has a molecular weight of 958.83 g/mol, XLogP of 9.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)corrin-5,10,15-triylium-21,22,23,24-tetraid-5-yl]benzonitrile;gold(1+) is sourced from PubChem (CID 139047689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).