2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+))

C28H13N7Rb2 — CID 165401555

About 2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+))

2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+)) (PubChem CID 165401555) has the molecular formula C28H13N7Rb2 and a molecular weight of 618.40 g/mol. Its IUPAC name is 2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+)).

Molecular Properties

• Compound Name: 2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+))
• PubChem CID: 165401555
• Molecular Formula: C28H13N7Rb2
• Molecular Weight: 618.40 g/mol
• Exact Mass: 616.95
• IUPAC Name: 2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+))
• SMILES: N#Cc1cnc(-c2ccc(-n3c4cc[c-]cc4c4c[c-]ccc43)c(-c3cnc(C#N)nc3)c2)nc1.[Rb+].[Rb+]
• InChI: InChI=1S/C28H13N7.2Rb/c29-12-18-14-33-28(34-15-18)19-9-10-26(23(11-19)20-16-31-27(13-30)32-17-20)35-24-7-3-1-5-21(24)22-6-2-4-8-25(22)35;;/h3-11,14-17H;;/q-2;2*+1
• InChIKey: SSEPHKLDKBCPIJ-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 104.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.40
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+))?

The IUPAC name of 2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+)) (CID 165401555) is 2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+)).

What is the SMILES notation for 2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+))?

The canonical SMILES for 2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+)) is N#Cc1cnc(-c2ccc(-n3c4cc[c-]cc4c4c[c-]ccc43)c(-c3cnc(C#N)nc3)c2)nc1.[Rb+].[Rb+].

What is the InChIKey of 2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+))?

The InChIKey is SSEPHKLDKBCPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13N7.2Rb/c29-12-18-14-33-28(34-15-18)19-9-10-26(23(11-19)20-16-31-27(13-30)32-17-20)35-24-7-3-1-5-21(24)22-6-2-4-8-25(22)35;;/h3-11,14-17H;;/q-2;2*+1.

What are the key properties of 2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+))?

2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+)) has a molecular weight of 618.40 g/mol, XLogP of -0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-cyanopyrimidin-5-yl)-4-(3,6-dihydrocarbazole-3,6-diid-9-yl)phenyl]pyrimidine-5-carbonitrile;bis(rubidium(1+)) is sourced from PubChem (CID 165401555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).