CID 88554818

C48H28N2+2 — CID 88554818

About CID 88554818

CID 88554818 (PubChem CID 88554818) has the molecular formula C48H28N2+2 and a molecular weight of 632.77 g/mol.

Molecular Properties

• Compound Name: CID 88554818
• PubChem CID: 88554818
• Molecular Formula: C48H28N2+2
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.22
• IUPAC Name: —
• SMILES: C[N+]1(C)Cc2c(c3c4ccc5c6ccc7c8ccc9c%10c%11c%12c(c2c2c3c3c4c5c4c6c7c5c8c9c%11c6c(c%122)c3c4c56)C2C[N+](C)(C)CC%102)C1
• InChI: InChI=1S/C48H28N2/c1-49(2)11-21-23(13-49)33-34-24-14-50(3,4)12-22(24)26-20-10-8-18-16-6-5-15-17-7-9-19-25(21)35-39-31(19)29(17)37-27(15)28(16)38-30(18)32(20)40-36(26)42(34)45(41(33)35)48-46(39)43(37)44(38)47(40)48/h5-10,21,23H,11-14H2,1-4H3/q+2
• InChIKey: APOUPIRKZJYWDR-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 0.00 Ų
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 88554818?

The IUPAC name of CID 88554818 (CID 88554818) is not available.

What is the SMILES notation for CID 88554818?

The canonical SMILES for CID 88554818 is C[N+]1(C)Cc2c(c3c4ccc5c6ccc7c8ccc9c%10c%11c%12c(c2c2c3c3c4c5c4c6c7c5c8c9c%11c6c(c%122)c3c4c56)C2C[N+](C)(C)CC%102)C1.

What is the InChIKey of CID 88554818?

The InChIKey is APOUPIRKZJYWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2/c1-49(2)11-21-23(13-49)33-34-24-14-50(3,4)12-22(24)26-20-10-8-18-16-6-5-15-17-7-9-19-25(21)35-39-31(19)29(17)37-27(15)28(16)38-30(18)32(20)40-36(26)42(34)45(41(33)35)48-46(39)43(37)44(38)47(40)48/h5-10,21,23H,11-14H2,1-4H3/q+2.

What are the key properties of CID 88554818?

CID 88554818 has a molecular weight of 632.77 g/mol, XLogP of 11.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for CID 88554818 is sourced from PubChem (CID 88554818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).