CID 88554819

C52H36N3+3 — CID 88554819

About CID 88554819

CID 88554819 (PubChem CID 88554819) has the molecular formula C52H36N3+3 and a molecular weight of 702.88 g/mol.

Molecular Properties

• Compound Name: CID 88554819
• PubChem CID: 88554819
• Molecular Formula: C52H36N3+3
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.29
• IUPAC Name: —
• SMILES: C[N+]1(C)Cc2c(c3c4ccc5c6c7c(c8c9ccc%10c%11c%12c%13c(c2c2c3c3c4c5c4c6c8c5c9c%10c%12c6c(c%132)c3c4c56)C2C[N+](C)(C)CC%112)C[N+](C)(C)C7)C1
• InChI: InChI=1S/C52H36N3/c1-53(2)11-21-22(12-53)28-18-8-10-20-30-24-14-55(5,6)16-26(24)36-35-25-15-54(3,4)13-23(25)29-19-9-7-17-27(21)37-38(28)42-32(18)34(20)44-40(30)46(36)47-45(35)39(29)43-33(19)31(17)41(37)48-49(42)51(44)52(47)50(43)48/h7-10,23,25H,11-16H2,1-6H3/q+3
• InChIKey: RNWMKADPPTYLSE-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 0.00 Ų
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	11.54
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 88554819?

The IUPAC name of CID 88554819 (CID 88554819) is not available.

What is the SMILES notation for CID 88554819?

The canonical SMILES for CID 88554819 is C[N+]1(C)Cc2c(c3c4ccc5c6c7c(c8c9ccc%10c%11c%12c%13c(c2c2c3c3c4c5c4c6c8c5c9c%10c%12c6c(c%132)c3c4c56)C2C[N+](C)(C)CC%112)C[N+](C)(C)C7)C1.

What is the InChIKey of CID 88554819?

The InChIKey is RNWMKADPPTYLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N3/c1-53(2)11-21-22(12-53)28-18-8-10-20-30-24-14-55(5,6)16-26(24)36-35-25-15-54(3,4)13-23(25)29-19-9-7-17-27(21)37-38(28)42-32(18)34(20)44-40(30)46(36)47-45(35)39(29)43-33(19)31(17)41(37)48-49(42)51(44)52(47)50(43)48/h7-10,23,25H,11-16H2,1-6H3/q+3.

What are the key properties of CID 88554819?

CID 88554819 has a molecular weight of 702.88 g/mol, XLogP of 11.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for CID 88554819 is sourced from PubChem (CID 88554819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).