2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine

C52H42FN9 — CID 58036382

IUPAC2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine
SMILESFC(c1cccc(Nc2ccccc2Nc2ccccc2)n1)(c1cccc(Nc2ccccc2Nc2ccccc2)n1)c1cccc(Nc2ccccc2Nc2ccccc2)n1
InChIInChI=1S/C52H42FN9/c53-52(46-31-16-34-49(60-46)57-43-28-13-10-25-40(43)54-37-19-4-1-5-20-37,47-32-17-35-50(61-47)58-44-29-14-11-26-41(44)55-38-21-6-2-7-22-38)48-33-18-36-51(62-48)59-45-30-15-12-27-42(45)56-39-23-8-3-9-24-39/h1-36,54-56H,(H,57,60)(H,58,61)(H,59,62)
InChIKeyPJCSMIKSWVNYKN-UHFFFAOYSA-N
MW811.97 g/mol
LogP13.59
Rot. Bonds15

About 2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine

2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine (PubChem CID 58036382) has the molecular formula C52H42FN9 and a molecular weight of 811.97 g/mol. Its IUPAC name is 2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine
PubChem CID58036382
Molecular FormulaC52H42FN9
Molecular Weight811.97 g/mol
Exact Mass811.35
IUPAC Name2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine
SMILESFC(c1cccc(Nc2ccccc2Nc2ccccc2)n1)(c1cccc(Nc2ccccc2Nc2ccccc2)n1)c1cccc(Nc2ccccc2Nc2ccccc2)n1
InChIInChI=1S/C52H42FN9/c53-52(46-31-16-34-49(60-46)57-43-28-13-10-25-40(43)54-37-19-4-1-5-20-37,47-32-17-35-50(61-47)58-44-29-14-11-26-41(44)55-38-21-6-2-7-22-38)48-33-18-36-51(62-48)59-45-30-15-12-27-42(45)56-39-23-8-3-9-24-39/h1-36,54-56H,(H,57,60)(H,58,61)(H,59,62)
InChIKeyPJCSMIKSWVNYKN-UHFFFAOYSA-N
XLogP13.59
TPSA110.85 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.97
LogP ≤ 513.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine?
The IUPAC name of 2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine (CID 58036382) is 2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine is FC(c1cccc(Nc2ccccc2Nc2ccccc2)n1)(c1cccc(Nc2ccccc2Nc2ccccc2)n1)c1cccc(Nc2ccccc2Nc2ccccc2)n1.
What is the InChIKey of 2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine?
The InChIKey is PJCSMIKSWVNYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42FN9/c53-52(46-31-16-34-49(60-46)57-43-28-13-10-25-40(43)54-37-19-4-1-5-20-37,47-32-17-35-50(61-47)58-44-29-14-11-26-41(44)55-38-21-6-2-7-22-38)48-33-18-36-51(62-48)59-45-30-15-12-27-42(45)56-39-23-8-3-9-24-39/h1-36,54-56H,(H,57,60)(H,58,61)(H,59,62).
What are the key properties of 2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine?
2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine has a molecular weight of 811.97 g/mol, XLogP of 13.59, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[6-[bis[6-(2-anilinoanilino)-2-pyridinyl]-fluoromethyl]-2-pyridinyl]-1-N-phenylbenzene-1,2-diamine is sourced from PubChem (CID 58036382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).