CID 174061364

C50H21B16N — CID 174061364

About CID 174061364

CID 174061364 (PubChem CID 174061364) has the molecular formula C50H21B16N and a molecular weight of 808.72 g/mol.

Molecular Properties

• Compound Name: CID 174061364
• PubChem CID: 174061364
• Molecular Formula: C50H21B16N
• Molecular Weight: 808.72 g/mol
• Exact Mass: 811.32
• IUPAC Name: —
• SMILES: [B]C(=C)/C([B])=C(/[B])C1=C([B])C2(c3cc(N(c4ccc5c(c4)C(C)(C)c4c([B])c([B])c([B])c([B])c4-5)c4ccc5ccccc5c4)ccc31)c1c([B])c([B])c([B])c([B])c1-c1c([B])c([B])c([B])c([B])c12
• InChI: InChI=1S/C50H21B16N/c1-17(51)34(52)36(54)28-24-13-11-22(16-26(24)50(48(28)66)32-29(37(55)43(61)46(64)40(32)58)30-33(50)41(59)47(65)44(62)38(30)56)67(20-9-8-18-6-4-5-7-19(18)14-20)21-10-12-23-25(15-21)49(2,3)31-27(23)35(53)42(60)45(63)39(31)57/h4-16H,1H2,2-3H3/b36-34-
• InChIKey: HEWURBFCTKCNKF-ZSWXBHCYSA-N
• XLogP: -3.42
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.72
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 174061364?

The IUPAC name of CID 174061364 (CID 174061364) is not available.

What is the SMILES notation for CID 174061364?

The canonical SMILES for CID 174061364 is [B]C(=C)/C([B])=C(/[B])C1=C([B])C2(c3cc(N(c4ccc5c(c4)C(C)(C)c4c([B])c([B])c([B])c([B])c4-5)c4ccc5ccccc5c4)ccc31)c1c([B])c([B])c([B])c([B])c1-c1c([B])c([B])c([B])c([B])c12.

What is the InChIKey of CID 174061364?

The InChIKey is HEWURBFCTKCNKF-ZSWXBHCYSA-N. The full InChI is InChI=1S/C50H21B16N/c1-17(51)34(52)36(54)28-24-13-11-22(16-26(24)50(48(28)66)32-29(37(55)43(61)46(64)40(32)58)30-33(50)41(59)47(65)44(62)38(30)56)67(20-9-8-18-6-4-5-7-19(18)14-20)21-10-12-23-25(15-21)49(2,3)31-27(23)35(53)42(60)45(63)39(31)57/h4-16H,1H2,2-3H3/b36-34-.

What are the key properties of CID 174061364?

CID 174061364 has a molecular weight of 808.72 g/mol, XLogP of -3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174061364 is sourced from PubChem (CID 174061364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).