3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine

C59H37N — CID 89177965

IUPAC3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine
SMILESc1cncc(-c2cc3ccccc3c3cc4c(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c4cc23)c1
InChIInChI=1S/C59H37N/c1-4-18-46-38(12-1)15-9-23-48(46)40-25-29-42(30-26-40)58-51-21-7-8-22-52(51)59(43-31-27-41(28-32-43)49-24-10-16-39-13-2-5-19-47(39)49)57-36-55-53(45-17-11-33-60-37-45)34-44-14-3-6-20-50(44)54(55)35-56(57)58/h1-37H
InChIKeyXYXAYPFMKGHQBY-UHFFFAOYSA-N
MW759.95 g/mol
LogP16.34
Rot. Bonds5

About 3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine

3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine (PubChem CID 89177965) has the molecular formula C59H37N and a molecular weight of 759.95 g/mol. Its IUPAC name is 3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine.

Molecular Properties

Compound Name3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine
PubChem CID89177965
Molecular FormulaC59H37N
Molecular Weight759.95 g/mol
Exact Mass759.29
IUPAC Name3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine
SMILESc1cncc(-c2cc3ccccc3c3cc4c(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c4cc23)c1
InChIInChI=1S/C59H37N/c1-4-18-46-38(12-1)15-9-23-48(46)40-25-29-42(30-26-40)58-51-21-7-8-22-52(51)59(43-31-27-41(28-32-43)49-24-10-16-39-13-2-5-19-47(39)49)57-36-55-53(45-17-11-33-60-37-45)34-44-14-3-6-20-50(44)54(55)35-56(57)58/h1-37H
InChIKeyXYXAYPFMKGHQBY-UHFFFAOYSA-N
XLogP16.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.95
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

9-(4-naphthalen-1-ylphenyl)-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58151254
2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 160517437
2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477588
9-(4-naphthalen-1-ylphenyl)-10-[3-(4-naphthalen-1-ylphenyl)phenyl]anthracene
CID 58426694
9-(4-naphthalen-1-ylphenyl)-10-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]anthracene
CID 59557524
2-(3-naphthalen-1-yl-10-phenylanthracen-9-yl)triphenylene
CID 58323119
2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene
CID 59583018
2-naphthalen-1-yl-4-(4-naphthalen-1-ylphenyl)-6-pyridin-3-ylpyrimidine
CID 155089111
8,13-dinaphthalen-1-yl-2,6-diphenylbenzo[a]tetracene
CID 123219692
2-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130268432
9-[8-(4-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-phenylanthracene
CID 144837308
9-(4-naphthalen-1-ylphenyl)-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 144568905

Frequently Asked Questions

What is the IUPAC name of 3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine?
The IUPAC name of 3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine (CID 89177965) is 3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine.
What is the SMILES notation for 3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine?
The canonical SMILES for 3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine is c1cncc(-c2cc3ccccc3c3cc4c(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c4cc23)c1.
What is the InChIKey of 3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine?
The InChIKey is XYXAYPFMKGHQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N/c1-4-18-46-38(12-1)15-9-23-48(46)40-25-29-42(30-26-40)58-51-21-7-8-22-52(51)59(43-31-27-41(28-32-43)49-24-10-16-39-13-2-5-19-47(39)49)57-36-55-53(45-17-11-33-60-37-45)34-44-14-3-6-20-50(44)54(55)35-56(57)58/h1-37H.
What are the key properties of 3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine?
3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine has a molecular weight of 759.95 g/mol, XLogP of 16.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8,13-bis(4-naphthalen-1-ylphenyl)benzo[a]tetracen-6-yl]pyridine is sourced from PubChem (CID 89177965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).