benzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine)

C51H56N2 — CID 157375605

IUPACbenzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine)
SMILESCC.CC.CC.c1ccc(Cc2ccccc2)cc1.c1ccc(Nc2cccc3ccccc23)cc1.c1ccc(Nc2cccc3ccccc23)cc1
InChIInChI=1S/2C16H13N.C13H12.3C2H6/c2*1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3*1-2/h2*1-12,17H;1-10H,11H2;3*1-2H3
InChIKeyBKHGBDBYAIWJPH-UHFFFAOYSA-N
MW697.02 g/mol
LogP15.52
Rot. Bonds6

About benzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine)

benzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine) (PubChem CID 157375605) has the molecular formula C51H56N2 and a molecular weight of 697.02 g/mol. Its IUPAC name is benzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine).

Molecular Properties

Compound Namebenzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine)
PubChem CID157375605
Molecular FormulaC51H56N2
Molecular Weight697.02 g/mol
Exact Mass696.44
IUPAC Namebenzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine)
SMILESCC.CC.CC.c1ccc(Cc2ccccc2)cc1.c1ccc(Nc2cccc3ccccc23)cc1.c1ccc(Nc2cccc3ccccc23)cc1
InChIInChI=1S/2C16H13N.C13H12.3C2H6/c2*1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3*1-2/h2*1-12,17H;1-10H,11H2;3*1-2H3
InChIKeyBKHGBDBYAIWJPH-UHFFFAOYSA-N
XLogP15.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.02
LogP ≤ 515.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine)?
The IUPAC name of benzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine) (CID 157375605) is benzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine).
What is the SMILES notation for benzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine)?
The canonical SMILES for benzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine) is CC.CC.CC.c1ccc(Cc2ccccc2)cc1.c1ccc(Nc2cccc3ccccc23)cc1.c1ccc(Nc2cccc3ccccc23)cc1.
What is the InChIKey of benzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine)?
The InChIKey is BKHGBDBYAIWJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H13N.C13H12.3C2H6/c2*1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3*1-2/h2*1-12,17H;1-10H,11H2;3*1-2H3.
What are the key properties of benzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine)?
benzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine) has a molecular weight of 697.02 g/mol, XLogP of 15.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;ethane;bis(N-phenylnaphthalen-1-amine) is sourced from PubChem (CID 157375605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).