3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline

C62H36N2 — CID 59861508

IUPAC3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline
SMILESc1ccc2ncc(-c3c4ccccc4c(-c4ccc5ccc6c(-c7c8ccccc8c(-c8cnc9ccccc9c8)c8ccccc78)ccc7ccc4c5c76)c4ccccc34)cc2c1
InChIInChI=1S/C62H36N2/c1-11-23-55-39(13-1)33-41(35-63-55)57-43-15-3-7-19-47(43)61(48-20-8-4-16-44(48)57)53-31-27-37-26-30-52-54(32-28-38-25-29-51(53)59(37)60(38)52)62-49-21-9-5-17-45(49)58(46-18-6-10-22-50(46)62)42-34-40-14-2-12-24-56(40)64-36-42/h1-36H
InChIKeyZEAQZDJSEKRBEV-UHFFFAOYSA-N
MW808.98 g/mol
LogP16.96
Rot. Bonds4

About 3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline

3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline (PubChem CID 59861508) has the molecular formula C62H36N2 and a molecular weight of 808.98 g/mol. Its IUPAC name is 3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline.

Molecular Properties

Compound Name3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline
PubChem CID59861508
Molecular FormulaC62H36N2
Molecular Weight808.98 g/mol
Exact Mass808.29
IUPAC Name3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline
SMILESc1ccc2ncc(-c3c4ccccc4c(-c4ccc5ccc6c(-c7c8ccccc8c(-c8cnc9ccccc9c8)c8ccccc78)ccc7ccc4c5c76)c4ccccc34)cc2c1
InChIInChI=1S/C62H36N2/c1-11-23-55-39(13-1)33-41(35-63-55)57-43-15-3-7-19-47(43)61(48-20-8-4-16-44(48)57)53-31-27-37-26-30-52-54(32-28-38-25-29-51(53)59(37)60(38)52)62-49-21-9-5-17-45(49)58(46-18-6-10-22-50(46)62)42-34-40-14-2-12-24-56(40)64-36-42/h1-36H
InChIKeyZEAQZDJSEKRBEV-UHFFFAOYSA-N
XLogP16.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.98
LogP ≤ 516.96
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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Related Compounds

3-[10-[4-[4-(10-quinolin-3-ylanthracen-9-yl)phenyl]phenyl]anthracen-9-yl]quinoline
CID 59861500
3-anthracen-9-ylquinoline
CID 170654314
2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline
CID 134167755
3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)quinoline
CID 167411808
2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline
CID 134167770
3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]quinoline;2-[7-(10-phenylanthracen-9-yl)triphenylen-2-yl]pyridine
CID 160885929
3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline
CID 167410609
5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine
CID 88869052
1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene
CID 170778783
2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine
CID 88868937
3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline
CID 167411264
7-perylen-3-yl-12-phenylbenzo[j]phenanthridine
CID 59183304

Frequently Asked Questions

What is the IUPAC name of 3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline?
The IUPAC name of 3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline (CID 59861508) is 3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline.
What is the SMILES notation for 3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline?
The canonical SMILES for 3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline is c1ccc2ncc(-c3c4ccccc4c(-c4ccc5ccc6c(-c7c8ccccc8c(-c8cnc9ccccc9c8)c8ccccc78)ccc7ccc4c5c76)c4ccccc34)cc2c1.
What is the InChIKey of 3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline?
The InChIKey is ZEAQZDJSEKRBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N2/c1-11-23-55-39(13-1)33-41(35-63-55)57-43-15-3-7-19-47(43)61(48-20-8-4-16-44(48)57)53-31-27-37-26-30-52-54(32-28-38-25-29-51(53)59(37)60(38)52)62-49-21-9-5-17-45(49)58(46-18-6-10-22-50(46)62)42-34-40-14-2-12-24-56(40)64-36-42/h1-36H.
What are the key properties of 3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline?
3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline has a molecular weight of 808.98 g/mol, XLogP of 16.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline is sourced from PubChem (CID 59861508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).