4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine

C40H32N4 — CID 101374305

IUPAC4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine
SMILESc1cc([C@@H]2[C@H](c3ccncc3)[C@H]3c4ccc(cc4)[C@@H]4[C@@H](c5ccncc5)[C@@H](c5ccncc5)[C@@H]4c4ccc(cc4)[C@@H]23)ccn1
InChIInChI=1S/C40H32N4/c1-2-26-4-3-25(1)33-35(39(31-13-21-43-22-14-31)37(33)29-9-17-41-18-10-29)27-5-7-28(8-6-27)36-34(26)38(30-11-19-42-20-12-30)40(36)32-15-23-44-24-16-32/h1-24,33-40H/t33-,34-,35+,36+,37+,38+,39-,40-
InChIKeyROBQWELEDAOYGR-SFKUWLMTSA-N
MW568.72 g/mol
LogP8.48
Rot. Bonds4

About 4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine

4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine (PubChem CID 101374305) has the molecular formula C40H32N4 and a molecular weight of 568.72 g/mol. Its IUPAC name is 4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine.

Molecular Properties

Compound Name4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine
PubChem CID101374305
Molecular FormulaC40H32N4
Molecular Weight568.72 g/mol
Exact Mass568.26
IUPAC Name4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine
SMILESc1cc([C@@H]2[C@H](c3ccncc3)[C@H]3c4ccc(cc4)[C@@H]4[C@@H](c5ccncc5)[C@@H](c5ccncc5)[C@@H]4c4ccc(cc4)[C@@H]23)ccn1
InChIInChI=1S/C40H32N4/c1-2-26-4-3-25(1)33-35(39(31-13-21-43-22-14-31)37(33)29-9-17-41-18-10-29)27-5-7-28(8-6-27)36-34(26)38(30-11-19-42-20-12-30)40(36)32-15-23-44-24-16-32/h1-24,33-40H/t33-,34-,35+,36+,37+,38+,39-,40-
InChIKeyROBQWELEDAOYGR-SFKUWLMTSA-N
XLogP8.48
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine?
The IUPAC name of 4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine (CID 101374305) is 4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine.
What is the SMILES notation for 4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine?
The canonical SMILES for 4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine is c1cc([C@@H]2[C@H](c3ccncc3)[C@H]3c4ccc(cc4)[C@@H]4[C@@H](c5ccncc5)[C@@H](c5ccncc5)[C@@H]4c4ccc(cc4)[C@@H]23)ccn1.
What is the InChIKey of 4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine?
The InChIKey is ROBQWELEDAOYGR-SFKUWLMTSA-N. The full InChI is InChI=1S/C40H32N4/c1-2-26-4-3-25(1)33-35(39(31-13-21-43-22-14-31)37(33)29-9-17-41-18-10-29)27-5-7-28(8-6-27)36-34(26)38(30-11-19-42-20-12-30)40(36)32-15-23-44-24-16-32/h1-24,33-40H/t33-,34-,35+,36+,37+,38+,39-,40-.
What are the key properties of 4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine?
4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine has a molecular weight of 568.72 g/mol, XLogP of 8.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,4R,5S,10S,11R,12S,13R)-4,11,12-tripyridin-4-yl-3-pentacyclo[12.2.2.26,9.02,5.010,13]icosa-1(16),6(20),7,9(19),14,17-hexaenyl]pyridine is sourced from PubChem (CID 101374305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).