CID 174016334

C51H44BN2O — CID 174016334

IUPAC—
SMILESCC1(C)CCC(C)(C)c2cc(Nc3ccc4c(oc5ccccc54)c3-c3cc4ccccc4c4c3[B]c3cccc5c3N4c3ccccc3C5(C)C)ccc21
InChIInChI=1S/C51H44BN2O/c1-49(2)26-27-50(3,4)39-29-31(22-24-36(39)49)53-41-25-23-34-33-16-9-12-21-43(33)55-48(34)44(41)35-28-30-14-7-8-15-32(30)46-45(35)52-40-19-13-18-38-47(40)54(46)42-20-11-10-17-37(42)51(38,5)6/h7-25,28-29,53H,26-27H2,1-6H3
InChIKeyGQLGOXRFJDNANW-UHFFFAOYSA-N
MW711.74 g/mol
LogP12.58
Rot. Bonds3

About CID 174016334

CID 174016334 (PubChem CID 174016334) has the molecular formula C51H44BN2O and a molecular weight of 711.74 g/mol.

Molecular Properties

Compound NameCID 174016334
PubChem CID174016334
Molecular FormulaC51H44BN2O
Molecular Weight711.74 g/mol
Exact Mass711.35
IUPAC Name—
SMILESCC1(C)CCC(C)(C)c2cc(Nc3ccc4c(oc5ccccc54)c3-c3cc4ccccc4c4c3[B]c3cccc5c3N4c3ccccc3C5(C)C)ccc21
InChIInChI=1S/C51H44BN2O/c1-49(2)26-27-50(3,4)39-29-31(22-24-36(39)49)53-41-25-23-34-33-16-9-12-21-43(33)55-48(34)44(41)35-28-30-14-7-8-15-32(30)46-45(35)52-40-19-13-18-38-47(40)54(46)42-20-11-10-17-37(42)51(38,5)6/h7-25,28-29,53H,26-27H2,1-6H3
InChIKeyGQLGOXRFJDNANW-UHFFFAOYSA-N
XLogP12.58
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.74
LogP ≤ 512.58
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

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7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene
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CID 174017878

Frequently Asked Questions

What is the IUPAC name of CID 174016334?
The IUPAC name of CID 174016334 (CID 174016334) is not available.
What is the SMILES notation for CID 174016334?
The canonical SMILES for CID 174016334 is CC1(C)CCC(C)(C)c2cc(Nc3ccc4c(oc5ccccc54)c3-c3cc4ccccc4c4c3[B]c3cccc5c3N4c3ccccc3C5(C)C)ccc21.
What is the InChIKey of CID 174016334?
The InChIKey is GQLGOXRFJDNANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44BN2O/c1-49(2)26-27-50(3,4)39-29-31(22-24-36(39)49)53-41-25-23-34-33-16-9-12-21-43(33)55-48(34)44(41)35-28-30-14-7-8-15-32(30)46-45(35)52-40-19-13-18-38-47(40)54(46)42-20-11-10-17-37(42)51(38,5)6/h7-25,28-29,53H,26-27H2,1-6H3.
What are the key properties of CID 174016334?
CID 174016334 has a molecular weight of 711.74 g/mol, XLogP of 12.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174016334 is sourced from PubChem (CID 174016334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).