3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine

C54H32N4 — CID 122429919

IUPAC3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine
SMILESC1=CNCC(c2c3ccccc3c(-c3cccnc3)c3c4cc5c(cc6c7c(-c8cccnc8)ccc(-c8cccnc8)c7c7cccc5c76)c5cccc(c23)c54)=C1
InChIInChI=1S/C54H32N4/c1-2-14-38-37(13-1)47(33-11-7-23-57-29-33)53-42-18-4-16-40-43-25-45-49-39(44(43)26-46(50(40)42)54(53)48(38)34-12-8-24-58-30-34)15-3-17-41(49)51-35(31-9-5-21-55-27-31)19-20-36(52(45)51)32-10-6-22-56-28-32/h1-28,30,57H,29H2
InChIKeyWBULQMNZSPSFKQ-UHFFFAOYSA-N
MW736.88 g/mol
LogP13.47
Rot. Bonds4

About 3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine

3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine (PubChem CID 122429919) has the molecular formula C54H32N4 and a molecular weight of 736.88 g/mol. Its IUPAC name is 3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine.

Molecular Properties

Compound Name3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine
PubChem CID122429919
Molecular FormulaC54H32N4
Molecular Weight736.88 g/mol
Exact Mass736.26
IUPAC Name3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine
SMILESC1=CNCC(c2c3ccccc3c(-c3cccnc3)c3c4cc5c(cc6c7c(-c8cccnc8)ccc(-c8cccnc8)c7c7cccc5c76)c5cccc(c23)c54)=C1
InChIInChI=1S/C54H32N4/c1-2-14-38-37(13-1)47(33-11-7-23-57-29-33)53-42-18-4-16-40-43-25-45-49-39(44(43)26-46(50(40)42)54(53)48(38)34-12-8-24-58-30-34)15-3-17-41(49)51-35(31-9-5-21-55-27-31)19-20-36(52(45)51)32-10-6-22-56-28-32/h1-28,30,57H,29H2
InChIKeyWBULQMNZSPSFKQ-UHFFFAOYSA-N
XLogP13.47
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.88
LogP ≤ 513.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine?
The IUPAC name of 3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine (CID 122429919) is 3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine.
What is the SMILES notation for 3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine?
The canonical SMILES for 3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine is C1=CNCC(c2c3ccccc3c(-c3cccnc3)c3c4cc5c(cc6c7c(-c8cccnc8)ccc(-c8cccnc8)c7c7cccc5c76)c5cccc(c23)c54)=C1.
What is the InChIKey of 3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine?
The InChIKey is WBULQMNZSPSFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4/c1-2-14-38-37(13-1)47(33-11-7-23-57-29-33)53-42-18-4-16-40-43-25-45-49-39(44(43)26-46(50(40)42)54(53)48(38)34-12-8-24-58-30-34)15-3-17-41(49)51-35(31-9-5-21-55-27-31)19-20-36(52(45)51)32-10-6-22-56-28-32/h1-28,30,57H,29H2.
What are the key properties of 3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine?
3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine has a molecular weight of 736.88 g/mol, XLogP of 13.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[27-(1,2-dihydropyridin-3-yl)-6,9-dipyridin-3-yl-20-nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(33),2,4(34),5,7,9,11,13,15,17,19,21,23,25,27,29,31-heptadecaenyl]pyridine is sourced from PubChem (CID 122429919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).