3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile

C48H28N2O4 — CID 22104061

IUPAC3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(Oc2cccc3ccccc23)c(Oc2cccc3ccccc23)c(Oc2cccc3ccccc23)c1Oc1cccc2ccccc12
InChIInChI=1S/C48H28N2O4/c49-29-39-40(30-50)46(52-42-26-10-18-32-14-2-6-22-36(32)42)48(54-44-28-12-20-34-16-4-8-24-38(34)44)47(53-43-27-11-19-33-15-3-7-23-37(33)43)45(39)51-41-25-9-17-31-13-1-5-21-35(31)41/h1-28H
InChIKeyDGSKVYXEHBWSOQ-UHFFFAOYSA-N
MW696.76 g/mol
LogP13.21
Rot. Bonds8

About 3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile

3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile (PubChem CID 22104061) has the molecular formula C48H28N2O4 and a molecular weight of 696.76 g/mol. Its IUPAC name is 3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile
PubChem CID22104061
Molecular FormulaC48H28N2O4
Molecular Weight696.76 g/mol
Exact Mass696.20
IUPAC Name3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(Oc2cccc3ccccc23)c(Oc2cccc3ccccc23)c(Oc2cccc3ccccc23)c1Oc1cccc2ccccc12
InChIInChI=1S/C48H28N2O4/c49-29-39-40(30-50)46(52-42-26-10-18-32-14-2-6-22-36(32)42)48(54-44-28-12-20-34-16-4-8-24-38(34)44)47(53-43-27-11-19-33-15-3-7-23-37(33)43)45(39)51-41-25-9-17-31-13-1-5-21-35(31)41/h1-28H
InChIKeyDGSKVYXEHBWSOQ-UHFFFAOYSA-N
XLogP13.21
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile (CID 22104061) is 3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(Oc2cccc3ccccc23)c(Oc2cccc3ccccc23)c(Oc2cccc3ccccc23)c1Oc1cccc2ccccc12.
What is the InChIKey of 3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile?
The InChIKey is DGSKVYXEHBWSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2O4/c49-29-39-40(30-50)46(52-42-26-10-18-32-14-2-6-22-36(32)42)48(54-44-28-12-20-34-16-4-8-24-38(34)44)47(53-43-27-11-19-33-15-3-7-23-37(33)43)45(39)51-41-25-9-17-31-13-1-5-21-35(31)41/h1-28H.
What are the key properties of 3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile?
3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile has a molecular weight of 696.76 g/mol, XLogP of 13.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 22104061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).