2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline

C42H24N2 — CID 139363840

IUPAC2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline
SMILESc1ccc2cc3nc(-c4ccc5ccc6ccc(-c7ccc8cc9ccccc9cc8n7)c7ccc4c5c67)ccc3cc2c1
InChIInChI=1S/C42H24N2/c1-3-7-29-23-39-31(21-27(29)5-1)13-19-37(43-39)33-15-11-25-9-10-26-12-16-34(36-18-17-35(33)41(25)42(26)36)38-20-14-32-22-28-6-2-4-8-30(28)24-40(32)44-38/h1-24H
InChIKeyNMNFYQJCMWEOIN-UHFFFAOYSA-N
MW556.67 g/mol
LogP11.32
Rot. Bonds2

About 2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline

2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline (PubChem CID 139363840) has the molecular formula C42H24N2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline.

Molecular Properties

Compound Name2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline
PubChem CID139363840
Molecular FormulaC42H24N2
Molecular Weight556.67 g/mol
Exact Mass556.19
IUPAC Name2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline
SMILESc1ccc2cc3nc(-c4ccc5ccc6ccc(-c7ccc8cc9ccccc9cc8n7)c7ccc4c5c67)ccc3cc2c1
InChIInChI=1S/C42H24N2/c1-3-7-29-23-39-31(21-27(29)5-1)13-19-37(43-39)33-15-11-25-9-10-26-12-16-34(36-18-17-35(33)41(25)42(26)36)38-20-14-32-22-28-6-2-4-8-30(28)24-40(32)44-38/h1-24H
InChIKeyNMNFYQJCMWEOIN-UHFFFAOYSA-N
XLogP11.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline?
The IUPAC name of 2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline (CID 139363840) is 2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline.
What is the SMILES notation for 2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline?
The canonical SMILES for 2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline is c1ccc2cc3nc(-c4ccc5ccc6ccc(-c7ccc8cc9ccccc9cc8n7)c7ccc4c5c67)ccc3cc2c1.
What is the InChIKey of 2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline?
The InChIKey is NMNFYQJCMWEOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2/c1-3-7-29-23-39-31(21-27(29)5-1)13-19-37(43-39)33-15-11-25-9-10-26-12-16-34(36-18-17-35(33)41(25)42(26)36)38-20-14-32-22-28-6-2-4-8-30(28)24-40(32)44-38/h1-24H.
What are the key properties of 2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline?
2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline has a molecular weight of 556.67 g/mol, XLogP of 11.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-benzo[g]quinolin-2-ylpyren-1-yl)benzo[g]quinoline is sourced from PubChem (CID 139363840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).