CID 174141417

C52H31B3FN5O — CID 174141417

IUPAC—
SMILES[B]c1c([B])c(-c2c(-c3ccccc3)cccc2-n2c3ccccc3c3ccc4c5ccccc5n(-c5nc(-c6ccccc6)nc(-c6cccc(F)c6)n5)c4c32)c(O)c([B])c1C
InChIInChI=1S/C52H31B3FN5O/c1-29-44(53)46(55)43(49(62)45(29)54)42-34(30-14-4-2-5-15-30)22-13-25-41(42)60-39-23-10-8-20-35(39)37-26-27-38-36-21-9-11-24-40(36)61(48(38)47(37)60)52-58-50(31-16-6-3-7-17-31)57-51(59-52)32-18-12-19-33(56)28-32/h2-28,62H,1H3
InChIKeyNEROZIYDTQJTNC-UHFFFAOYSA-N
MW793.29 g/mol
LogP9.27
Rot. Bonds6

About CID 174141417

CID 174141417 (PubChem CID 174141417) has the molecular formula C52H31B3FN5O and a molecular weight of 793.29 g/mol.

Molecular Properties

Compound NameCID 174141417
PubChem CID174141417
Molecular FormulaC52H31B3FN5O
Molecular Weight793.29 g/mol
Exact Mass793.28
IUPAC Name—
SMILES[B]c1c([B])c(-c2c(-c3ccccc3)cccc2-n2c3ccccc3c3ccc4c5ccccc5n(-c5nc(-c6ccccc6)nc(-c6cccc(F)c6)n5)c4c32)c(O)c([B])c1C
InChIInChI=1S/C52H31B3FN5O/c1-29-44(53)46(55)43(49(62)45(29)54)42-34(30-14-4-2-5-15-30)22-13-25-41(42)60-39-23-10-8-20-35(39)37-26-27-38-36-21-9-11-24-40(36)61(48(38)47(37)60)52-58-50(31-16-6-3-7-17-31)57-51(59-52)32-18-12-19-33(56)28-32/h2-28,62H,1H3
InChIKeyNEROZIYDTQJTNC-UHFFFAOYSA-N
XLogP9.27
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.29
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174141417?
The IUPAC name of CID 174141417 (CID 174141417) is not available.
What is the SMILES notation for CID 174141417?
The canonical SMILES for CID 174141417 is [B]c1c([B])c(-c2c(-c3ccccc3)cccc2-n2c3ccccc3c3ccc4c5ccccc5n(-c5nc(-c6ccccc6)nc(-c6cccc(F)c6)n5)c4c32)c(O)c([B])c1C.
What is the InChIKey of CID 174141417?
The InChIKey is NEROZIYDTQJTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31B3FN5O/c1-29-44(53)46(55)43(49(62)45(29)54)42-34(30-14-4-2-5-15-30)22-13-25-41(42)60-39-23-10-8-20-35(39)37-26-27-38-36-21-9-11-24-40(36)61(48(38)47(37)60)52-58-50(31-16-6-3-7-17-31)57-51(59-52)32-18-12-19-33(56)28-32/h2-28,62H,1H3.
What are the key properties of CID 174141417?
CID 174141417 has a molecular weight of 793.29 g/mol, XLogP of 9.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174141417 is sourced from PubChem (CID 174141417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).