CID 174085345

C53H49BN5S — CID 174085345

IUPAC—
SMILESC=C/C=C\C(=C/C)c1nc(C(/C=C\C)=C/C=C)nc(-c2cccc(-n3c(C)c(/C=C(\C=C)c4ccc5c(c4)-c4c(ccc6ncsc46)C5(C)C)c(/C=C\[B]C)c3C=C)c2)n1
InChIInChI=1S/C53H49BN5S/c1-11-17-21-35(14-4)50-56-51(37(19-12-2)20-13-3)58-52(57-50)39-22-18-23-40(30-39)59-34(7)42(41(28-29-54-10)47(59)16-6)31-36(15-5)38-24-25-44-43(32-38)48-45(53(44,8)9)26-27-46-49(48)60-33-55-46/h11-33H,1-2,5-6H2,3-4,7-10H3/b20-13-,21-17-,29-28-,35-14+,36-31+,37-19+
InChIKeyIBBDLSTVPXSSPH-GJFJJNGYSA-N
MW798.89 g/mol
LogP13.94
Rot. Bonds14

About CID 174085345

CID 174085345 (PubChem CID 174085345) has the molecular formula C53H49BN5S and a molecular weight of 798.89 g/mol.

Molecular Properties

Compound NameCID 174085345
PubChem CID174085345
Molecular FormulaC53H49BN5S
Molecular Weight798.89 g/mol
Exact Mass798.38
IUPAC Name—
SMILESC=C/C=C\C(=C/C)c1nc(C(/C=C\C)=C/C=C)nc(-c2cccc(-n3c(C)c(/C=C(\C=C)c4ccc5c(c4)-c4c(ccc6ncsc46)C5(C)C)c(/C=C\[B]C)c3C=C)c2)n1
InChIInChI=1S/C53H49BN5S/c1-11-17-21-35(14-4)50-56-51(37(19-12-2)20-13-3)58-52(57-50)39-22-18-23-40(30-39)59-34(7)42(41(28-29-54-10)47(59)16-6)31-36(15-5)38-24-25-44-43(32-38)48-45(53(44,8)9)26-27-46-49(48)60-33-55-46/h11-33H,1-2,5-6H2,3-4,7-10H3/b20-13-,21-17-,29-28-,35-14+,36-31+,37-19+
InChIKeyIBBDLSTVPXSSPH-GJFJJNGYSA-N
XLogP13.94
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.89
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174085345?
The IUPAC name of CID 174085345 (CID 174085345) is not available.
What is the SMILES notation for CID 174085345?
The canonical SMILES for CID 174085345 is C=C/C=C\C(=C/C)c1nc(C(/C=C\C)=C/C=C)nc(-c2cccc(-n3c(C)c(/C=C(\C=C)c4ccc5c(c4)-c4c(ccc6ncsc46)C5(C)C)c(/C=C\[B]C)c3C=C)c2)n1.
What is the InChIKey of CID 174085345?
The InChIKey is IBBDLSTVPXSSPH-GJFJJNGYSA-N. The full InChI is InChI=1S/C53H49BN5S/c1-11-17-21-35(14-4)50-56-51(37(19-12-2)20-13-3)58-52(57-50)39-22-18-23-40(30-39)59-34(7)42(41(28-29-54-10)47(59)16-6)31-36(15-5)38-24-25-44-43(32-38)48-45(53(44,8)9)26-27-46-49(48)60-33-55-46/h11-33H,1-2,5-6H2,3-4,7-10H3/b20-13-,21-17-,29-28-,35-14+,36-31+,37-19+.
What are the key properties of CID 174085345?
CID 174085345 has a molecular weight of 798.89 g/mol, XLogP of 13.94, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174085345 is sourced from PubChem (CID 174085345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).