bis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone

C43H34O — CID 174294611

IUPACbis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone
SMILESCc1ccc2c(C3(C(=O)C4(c5cccc6cc(C)ccc56)CC=Cc5ccccc54)CC=Cc4ccccc43)cccc2c1
InChIInChI=1S/C43H34O/c1-29-21-23-35-33(27-29)13-7-19-39(35)42(25-9-15-31-11-3-5-17-37(31)42)41(44)43(26-10-16-32-12-4-6-18-38(32)43)40-20-8-14-34-28-30(2)22-24-36(34)40/h3-24,27-28H,25-26H2,1-2H3
InChIKeyXJKOCXMRHIUNNG-UHFFFAOYSA-N
MW566.74 g/mol
LogP10.29
Rot. Bonds4

About bis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone

bis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone (PubChem CID 174294611) has the molecular formula C43H34O and a molecular weight of 566.74 g/mol. Its IUPAC name is bis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone.

Molecular Properties

Compound Namebis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone
PubChem CID174294611
Molecular FormulaC43H34O
Molecular Weight566.74 g/mol
Exact Mass566.26
IUPAC Namebis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone
SMILESCc1ccc2c(C3(C(=O)C4(c5cccc6cc(C)ccc56)CC=Cc5ccccc54)CC=Cc4ccccc43)cccc2c1
InChIInChI=1S/C43H34O/c1-29-21-23-35-33(27-29)13-7-19-39(35)42(25-9-15-31-11-3-5-17-37(31)42)41(44)43(26-10-16-32-12-4-6-18-38(32)43)40-20-8-14-34-28-30(2)22-24-36(34)40/h3-24,27-28H,25-26H2,1-2H3
InChIKeyXJKOCXMRHIUNNG-UHFFFAOYSA-N
XLogP10.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone?
The IUPAC name of bis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone (CID 174294611) is bis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone.
What is the SMILES notation for bis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone?
The canonical SMILES for bis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone is Cc1ccc2c(C3(C(=O)C4(c5cccc6cc(C)ccc56)CC=Cc5ccccc54)CC=Cc4ccccc43)cccc2c1.
What is the InChIKey of bis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone?
The InChIKey is XJKOCXMRHIUNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34O/c1-29-21-23-35-33(27-29)13-7-19-39(35)42(25-9-15-31-11-3-5-17-37(31)42)41(44)43(26-10-16-32-12-4-6-18-38(32)43)40-20-8-14-34-28-30(2)22-24-36(34)40/h3-24,27-28H,25-26H2,1-2H3.
What are the key properties of bis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone?
bis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone has a molecular weight of 566.74 g/mol, XLogP of 10.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(6-methylnaphthalen-1-yl)-2H-naphthalen-1-yl]methanone is sourced from PubChem (CID 174294611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).