CID 177078018

C₈₄H₅₆B₄N₆ — CID 177078018

About CID 177078018

CID 177078018 (PubChem CID 177078018) has the molecular formula C₈₄H₅₆B₄N₆ and a molecular weight of 1192.66 g/mol.

Molecular Properties

• Compound Name: CID 177078018
• PubChem CID: 177078018
• Molecular Formula: C₈₄H₅₆B₄N₆
• Molecular Weight: 1192.66 g/mol
• Exact Mass: 1192.49
• IUPAC Name: —
• SMILES: Cc1cc(C)c(B2c3ccc4c5ccccc5n5c4c3-c3c4c(cc6c7ccccc7n2c36)N(c2ccccc2)c2cc3c(cc2B45)B2c4c(cc5c6ccccc6n6c5c4-c4c(ccc5c7ccccc7n2c45)B6c2c(C)cc(C)cc2C)N3c2ccccc2)c(C)c1
• InChI: InChI=1S/C84H56B4N6/c1-45-37-47(3)77(48(4)38-45)85-61-35-33-57-53-25-13-17-29-65(53)91-81(57)73(61)75-79-71(41-59-55-27-15-19-31-67(55)93(85)83(59)75)89(51-21-9-7-10-22-51)69-44-70-64(43-63(69)87(79)91)88-80-72(90(70)52-23-11-8-12-24-52)42-60-56-28-16-20-32-68(56)94-84(60)76(80)74-62(86(94)78-49(5)39-46(2)40-50(78)6)36-34-58-54-26-14-18-30-66(54)92(88)82(58)74/h7-44H,1-6H3
• InChIKey: WLKSPGYNEIUJRD-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 26.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.66
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 177078018?

The IUPAC name of CID 177078018 (CID 177078018) is not available.

What is the SMILES notation for CID 177078018?

The canonical SMILES for CID 177078018 is Cc1cc(C)c(B2c3ccc4c5ccccc5n5c4c3-c3c4c(cc6c7ccccc7n2c36)N(c2ccccc2)c2cc3c(cc2B45)B2c4c(cc5c6ccccc6n6c5c4-c4c(ccc5c7ccccc7n2c45)B6c2c(C)cc(C)cc2C)N3c2ccccc2)c(C)c1.

What is the InChIKey of CID 177078018?

The InChIKey is WLKSPGYNEIUJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56B4N6/c1-45-37-47(3)77(48(4)38-45)85-61-35-33-57-53-25-13-17-29-65(53)91-81(57)73(61)75-79-71(41-59-55-27-15-19-31-67(55)93(85)83(59)75)89(51-21-9-7-10-22-51)69-44-70-64(43-63(69)87(79)91)88-80-72(90(70)52-23-11-8-12-24-52)42-60-56-28-16-20-32-68(56)94-84(60)76(80)74-62(86(94)78-49(5)39-46(2)40-50(78)6)36-34-58-54-26-14-18-30-66(54)92(88)82(58)74/h7-44H,1-6H3.

What are the key properties of CID 177078018?

CID 177078018 has a molecular weight of 1192.66 g/mol, XLogP of 14.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177078018 is sourced from PubChem (CID 177078018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177078018 — identifiers, structure, computed properties (public domain)

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