1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline

C44H31NO — CID 122217303

IUPAC1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline
SMILESCOc1ccc2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2c1-c1nccc2ccccc12
InChIInChI=1S/C44H31NO/c1-46-37-27-26-36-38(31-17-6-2-7-18-31)39(32-19-8-3-9-20-32)40(33-21-10-4-11-22-33)41(34-23-12-5-13-24-34)42(36)43(37)44-35-25-15-14-16-30(35)28-29-45-44/h2-29H,1H3
InChIKeyOOZIUEKSTKSPCE-UHFFFAOYSA-N
MW589.74 g/mol
LogP11.73
Rot. Bonds6

About 1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline

1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline (PubChem CID 122217303) has the molecular formula C44H31NO and a molecular weight of 589.74 g/mol. Its IUPAC name is 1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline.

Molecular Properties

Compound Name1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline
PubChem CID122217303
Molecular FormulaC44H31NO
Molecular Weight589.74 g/mol
Exact Mass589.24
IUPAC Name1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline
SMILESCOc1ccc2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2c1-c1nccc2ccccc12
InChIInChI=1S/C44H31NO/c1-46-37-27-26-36-38(31-17-6-2-7-18-31)39(32-19-8-3-9-20-32)40(33-21-10-4-11-22-33)41(34-23-12-5-13-24-34)42(36)43(37)44-35-25-15-14-16-30(35)28-29-45-44/h2-29H,1H3
InChIKeyOOZIUEKSTKSPCE-UHFFFAOYSA-N
XLogP11.73
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline?
The IUPAC name of 1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline (CID 122217303) is 1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline.
What is the SMILES notation for 1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline?
The canonical SMILES for 1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline is COc1ccc2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2c1-c1nccc2ccccc12.
What is the InChIKey of 1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline?
The InChIKey is OOZIUEKSTKSPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31NO/c1-46-37-27-26-36-38(31-17-6-2-7-18-31)39(32-19-8-3-9-20-32)40(33-21-10-4-11-22-33)41(34-23-12-5-13-24-34)42(36)43(37)44-35-25-15-14-16-30(35)28-29-45-44/h2-29H,1H3.
What are the key properties of 1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline?
1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline has a molecular weight of 589.74 g/mol, XLogP of 11.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline is sourced from PubChem (CID 122217303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).