CID 123278372

C54H45BN6OP — CID 123278372

IUPAC—
SMILESCC(C)(P)C(C)(C)O[B]c1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C54H45BN6OP/c1-53(2,54(3,4)63)62-55-46-34-44(40-27-17-29-42(31-40)51-58-47(36-19-9-5-10-20-36)56-48(59-51)37-21-11-6-12-22-37)33-45(35-46)41-28-18-30-43(32-41)52-60-49(38-23-13-7-14-24-38)57-50(61-52)39-25-15-8-16-26-39/h5-35H,63H2,1-4H3
InChIKeyDGJJUHPAKJFFGR-UHFFFAOYSA-N
MW835.78 g/mol
LogP12.09
Rot. Bonds12

About CID 123278372

CID 123278372 (PubChem CID 123278372) has the molecular formula C54H45BN6OP and a molecular weight of 835.78 g/mol.

Molecular Properties

Compound NameCID 123278372
PubChem CID123278372
Molecular FormulaC54H45BN6OP
Molecular Weight835.78 g/mol
Exact Mass835.35
IUPAC Name—
SMILESCC(C)(P)C(C)(C)O[B]c1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C54H45BN6OP/c1-53(2,54(3,4)63)62-55-46-34-44(40-27-17-29-42(31-40)51-58-47(36-19-9-5-10-20-36)56-48(59-51)37-21-11-6-12-22-37)33-45(35-46)41-28-18-30-43(32-41)52-60-49(38-23-13-7-14-24-38)57-50(61-52)39-25-15-8-16-26-39/h5-35H,63H2,1-4H3
InChIKeyDGJJUHPAKJFFGR-UHFFFAOYSA-N
XLogP12.09
TPSA86.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.78
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123278372?
The IUPAC name of CID 123278372 (CID 123278372) is not available.
What is the SMILES notation for CID 123278372?
The canonical SMILES for CID 123278372 is CC(C)(P)C(C)(C)O[B]c1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.
What is the InChIKey of CID 123278372?
The InChIKey is DGJJUHPAKJFFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45BN6OP/c1-53(2,54(3,4)63)62-55-46-34-44(40-27-17-29-42(31-40)51-58-47(36-19-9-5-10-20-36)56-48(59-51)37-21-11-6-12-22-37)33-45(35-46)41-28-18-30-43(32-41)52-60-49(38-23-13-7-14-24-38)57-50(61-52)39-25-15-8-16-26-39/h5-35H,63H2,1-4H3.
What are the key properties of CID 123278372?
CID 123278372 has a molecular weight of 835.78 g/mol, XLogP of 12.09, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123278372 is sourced from PubChem (CID 123278372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).