CID 174017423

C66H56BN2O — CID 174017423

IUPAC—
SMILESCc1cc(C)c(-c2cc(-c3ccc4c(oc5ccccc54)c3Nc3ccc4c(c3)C(C)(C)CCC4(C)C)c3c(c2)N2c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc(c42)[B]3)c(C)c1
InChIInChI=1S/C66H56BN2O/c1-40-35-41(2)59(42(3)36-40)43-37-50(48-30-31-49-47-23-14-17-28-58(47)70-63(49)61(48)68-46-29-32-51-54(39-46)65(6,7)34-33-64(51,4)5)60-57(38-43)69-56-27-16-15-24-52(56)66(44-19-10-8-11-20-44,45-21-12-9-13-22-45)53-25-18-26-55(67-60)62(53)69/h8-32,35-39,68H,33-34H2,1-7H3
InChIKeySQTOSHLBTXTOJL-UHFFFAOYSA-N
MW904.00 g/mol
LogP16.07
Rot. Bonds6

About CID 174017423

CID 174017423 (PubChem CID 174017423) has the molecular formula C66H56BN2O and a molecular weight of 904.00 g/mol.

Molecular Properties

Compound NameCID 174017423
PubChem CID174017423
Molecular FormulaC66H56BN2O
Molecular Weight904.00 g/mol
Exact Mass903.45
IUPAC Name—
SMILESCc1cc(C)c(-c2cc(-c3ccc4c(oc5ccccc54)c3Nc3ccc4c(c3)C(C)(C)CCC4(C)C)c3c(c2)N2c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc(c42)[B]3)c(C)c1
InChIInChI=1S/C66H56BN2O/c1-40-35-41(2)59(42(3)36-40)43-37-50(48-30-31-49-47-23-14-17-28-58(47)70-63(49)61(48)68-46-29-32-51-54(39-46)65(6,7)34-33-64(51,4)5)60-57(38-43)69-56-27-16-15-24-52(56)66(44-19-10-8-11-20-44,45-21-12-9-13-22-45)53-25-18-26-55(67-60)62(53)69/h8-32,35-39,68H,33-34H2,1-7H3
InChIKeySQTOSHLBTXTOJL-UHFFFAOYSA-N
XLogP16.07
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.00
LogP ≤ 516.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174017585
CID 174017585
CID 174016334
CID 174016334
CID 174014741
CID 174014741
CID 174017533
CID 174017533
CID 174152046
CID 174152046
CID 174017613
CID 174017613
CID 174015783
CID 174015783
CID 174014459
CID 174014459
CID 174014523
CID 174014523
CID 174017395
CID 174017395
CID 174077741
CID 174077741
CID 174016669
CID 174016669

Frequently Asked Questions

What is the IUPAC name of CID 174017423?
The IUPAC name of CID 174017423 (CID 174017423) is not available.
What is the SMILES notation for CID 174017423?
The canonical SMILES for CID 174017423 is Cc1cc(C)c(-c2cc(-c3ccc4c(oc5ccccc54)c3Nc3ccc4c(c3)C(C)(C)CCC4(C)C)c3c(c2)N2c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc(c42)[B]3)c(C)c1.
What is the InChIKey of CID 174017423?
The InChIKey is SQTOSHLBTXTOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H56BN2O/c1-40-35-41(2)59(42(3)36-40)43-37-50(48-30-31-49-47-23-14-17-28-58(47)70-63(49)61(48)68-46-29-32-51-54(39-46)65(6,7)34-33-64(51,4)5)60-57(38-43)69-56-27-16-15-24-52(56)66(44-19-10-8-11-20-44,45-21-12-9-13-22-45)53-25-18-26-55(67-60)62(53)69/h8-32,35-39,68H,33-34H2,1-7H3.
What are the key properties of CID 174017423?
CID 174017423 has a molecular weight of 904.00 g/mol, XLogP of 16.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017423 is sourced from PubChem (CID 174017423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).