4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine

C40H24N2 — CID 170530759

IUPAC4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine
SMILESC(#Cc1ccc2ccc3ccc4ccc5ccc6c(c5c4c3c2c1)CC(C#Cc1ccncc1)C=C6)c1ccncc1
InChIInChI=1S/C40H24N2/c1(27-17-21-41-22-18-27)3-29-5-7-31-9-11-33-13-15-35-16-14-34-12-10-32-8-6-30(4-2-28-19-23-42-24-20-28)26-37(32)39(34)40(35)38(33)36(31)25-29/h5-25,30H,26H2
InChIKeyKHVWFTOASYBYGW-UHFFFAOYSA-N
MW532.65 g/mol
LogP8.73
Rot. Bonds

About 4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine

4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine (PubChem CID 170530759) has the molecular formula C40H24N2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine.

Molecular Properties

Compound Name4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine
PubChem CID170530759
Molecular FormulaC40H24N2
Molecular Weight532.65 g/mol
Exact Mass532.19
IUPAC Name4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine
SMILESC(#Cc1ccc2ccc3ccc4ccc5ccc6c(c5c4c3c2c1)CC(C#Cc1ccncc1)C=C6)c1ccncc1
InChIInChI=1S/C40H24N2/c1(27-17-21-41-22-18-27)3-29-5-7-31-9-11-33-13-15-35-16-14-34-12-10-32-8-6-30(4-2-28-19-23-42-24-20-28)26-37(32)39(34)40(35)38(33)36(31)25-29/h5-25,30H,26H2
InChIKeyKHVWFTOASYBYGW-UHFFFAOYSA-N
XLogP8.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine?
The IUPAC name of 4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine (CID 170530759) is 4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine.
What is the SMILES notation for 4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine?
The canonical SMILES for 4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine is C(#Cc1ccc2ccc3ccc4ccc5ccc6c(c5c4c3c2c1)CC(C#Cc1ccncc1)C=C6)c1ccncc1.
What is the InChIKey of 4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine?
The InChIKey is KHVWFTOASYBYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2/c1(27-17-21-41-22-18-27)3-29-5-7-31-9-11-33-13-15-35-16-14-34-12-10-32-8-6-30(4-2-28-19-23-42-24-20-28)26-37(32)39(34)40(35)38(33)36(31)25-29/h5-25,30H,26H2.
What are the key properties of 4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine?
4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine has a molecular weight of 532.65 g/mol, XLogP of 8.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[15-(2-pyridin-4-ylethynyl)-1,2-dihydrohexahelicen-2-yl]ethynyl]pyridine is sourced from PubChem (CID 170530759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).