CID 71110331

C54H31F2N3 — CID 71110331

IUPAC—
SMILESFc1ccc(-c2ccc3c(c2)N2c4cc(-c5ccc(F)cn5)ccc4C4(c5ccccc5-c5ccccc54)c4cccc(c42)C32c3ccccc3-c3ccccc32)nc1
InChIInChI=1S/C54H31F2N3/c55-34-22-26-48(57-30-34)32-20-24-44-50(28-32)59-51-29-33(49-27-23-35(56)31-58-49)21-25-45(51)54(42-16-7-3-12-38(42)39-13-4-8-17-43(39)54)47-19-9-18-46(52(47)59)53(44)40-14-5-1-10-36(40)37-11-2-6-15-41(37)53/h1-31H
InChIKeyIGHHOODIDOMEOR-UHFFFAOYSA-N
MW759.86 g/mol
LogP12.91
Rot. Bonds2

About CID 71110331

CID 71110331 (PubChem CID 71110331) has the molecular formula C54H31F2N3 and a molecular weight of 759.86 g/mol.

Molecular Properties

Compound NameCID 71110331
PubChem CID71110331
Molecular FormulaC54H31F2N3
Molecular Weight759.86 g/mol
Exact Mass759.25
IUPAC Name—
SMILESFc1ccc(-c2ccc3c(c2)N2c4cc(-c5ccc(F)cn5)ccc4C4(c5ccccc5-c5ccccc54)c4cccc(c42)C32c3ccccc3-c3ccccc32)nc1
InChIInChI=1S/C54H31F2N3/c55-34-22-26-48(57-30-34)32-20-24-44-50(28-32)59-51-29-33(49-27-23-35(56)31-58-49)21-25-45(51)54(42-16-7-3-12-38(42)39-13-4-8-17-43(39)54)47-19-9-18-46(52(47)59)53(44)40-14-5-1-10-36(40)37-11-2-6-15-41(37)53/h1-31H
InChIKeyIGHHOODIDOMEOR-UHFFFAOYSA-N
XLogP12.91
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.86
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 71110331?
The IUPAC name of CID 71110331 (CID 71110331) is not available.
What is the SMILES notation for CID 71110331?
The canonical SMILES for CID 71110331 is Fc1ccc(-c2ccc3c(c2)N2c4cc(-c5ccc(F)cn5)ccc4C4(c5ccccc5-c5ccccc54)c4cccc(c42)C32c3ccccc3-c3ccccc32)nc1.
What is the InChIKey of CID 71110331?
The InChIKey is IGHHOODIDOMEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31F2N3/c55-34-22-26-48(57-30-34)32-20-24-44-50(28-32)59-51-29-33(49-27-23-35(56)31-58-49)21-25-45(51)54(42-16-7-3-12-38(42)39-13-4-8-17-43(39)54)47-19-9-18-46(52(47)59)53(44)40-14-5-1-10-36(40)37-11-2-6-15-41(37)53/h1-31H.
What are the key properties of CID 71110331?
CID 71110331 has a molecular weight of 759.86 g/mol, XLogP of 12.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71110331 is sourced from PubChem (CID 71110331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).