CID 174016876

C58H48BN2O — CID 174016876

IUPAC—
SMILESCc1cc2c(cc1Nc1ccc3c(c1-c1cc4oc5ccccc5c4c4c1[B]c1cccc5c6c7ccccc7ccc6n-4c15)C(C)(C)c1ccccc1-3)C(C)(C)CCC2(C)C
InChIInChI=1S/C58H48BN2O/c1-32-29-41-42(57(4,5)28-27-56(41,2)3)31-45(32)60-44-25-24-36-35-17-10-12-20-40(35)58(6,7)52(36)50(44)39-30-48-51(37-18-11-13-22-47(37)62-48)55-53(39)59-43-21-14-19-38-49-34-16-9-8-15-33(34)23-26-46(49)61(55)54(38)43/h8-26,29-31,60H,27-28H2,1-7H3
InChIKeyZSYOGTPGQNFXIT-UHFFFAOYSA-N
MW799.85 g/mol
LogP14.18
Rot. Bonds3

About CID 174016876

CID 174016876 (PubChem CID 174016876) has the molecular formula C58H48BN2O and a molecular weight of 799.85 g/mol.

Molecular Properties

Compound NameCID 174016876
PubChem CID174016876
Molecular FormulaC58H48BN2O
Molecular Weight799.85 g/mol
Exact Mass799.39
IUPAC Name—
SMILESCc1cc2c(cc1Nc1ccc3c(c1-c1cc4oc5ccccc5c4c4c1[B]c1cccc5c6c7ccccc7ccc6n-4c15)C(C)(C)c1ccccc1-3)C(C)(C)CCC2(C)C
InChIInChI=1S/C58H48BN2O/c1-32-29-41-42(57(4,5)28-27-56(41,2)3)31-45(32)60-44-25-24-36-35-17-10-12-20-40(35)58(6,7)52(36)50(44)39-30-48-51(37-18-11-13-22-47(37)62-48)55-53(39)59-43-21-14-19-38-49-34-16-9-8-15-33(34)23-26-46(49)61(55)54(38)43/h8-26,29-31,60H,27-28H2,1-7H3
InChIKeyZSYOGTPGQNFXIT-UHFFFAOYSA-N
XLogP14.18
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.85
LogP ≤ 514.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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CID 177086895
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Frequently Asked Questions

What is the IUPAC name of CID 174016876?
The IUPAC name of CID 174016876 (CID 174016876) is not available.
What is the SMILES notation for CID 174016876?
The canonical SMILES for CID 174016876 is Cc1cc2c(cc1Nc1ccc3c(c1-c1cc4oc5ccccc5c4c4c1[B]c1cccc5c6c7ccccc7ccc6n-4c15)C(C)(C)c1ccccc1-3)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174016876?
The InChIKey is ZSYOGTPGQNFXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48BN2O/c1-32-29-41-42(57(4,5)28-27-56(41,2)3)31-45(32)60-44-25-24-36-35-17-10-12-20-40(35)58(6,7)52(36)50(44)39-30-48-51(37-18-11-13-22-47(37)62-48)55-53(39)59-43-21-14-19-38-49-34-16-9-8-15-33(34)23-26-46(49)61(55)54(38)43/h8-26,29-31,60H,27-28H2,1-7H3.
What are the key properties of CID 174016876?
CID 174016876 has a molecular weight of 799.85 g/mol, XLogP of 14.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174016876 is sourced from PubChem (CID 174016876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).