2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine

C32H18N2O2 — CID 58411339

IUPAC2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine
SMILESc1ccc(-c2cc3cc4c(ccc5c6cc7cc(-c8ccccn8)oc7cc6ccc45)cc3o2)nc1
InChIInChI=1S/C32H18N2O2/c1-3-11-33-27(5-1)31-17-21-13-25-19(15-29(21)35-31)7-9-24-23(25)10-8-20-16-30-22(14-26(20)24)18-32(36-30)28-6-2-4-12-34-28/h1-18H
InChIKeyALSJHKDELIPHKP-UHFFFAOYSA-N
MW462.51 g/mol
LogP8.76
Rot. Bonds2

About 2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine

2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine (PubChem CID 58411339) has the molecular formula C32H18N2O2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine.

Molecular Properties

Compound Name2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine
PubChem CID58411339
Molecular FormulaC32H18N2O2
Molecular Weight462.51 g/mol
Exact Mass462.14
IUPAC Name2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine
SMILESc1ccc(-c2cc3cc4c(ccc5c6cc7cc(-c8ccccn8)oc7cc6ccc45)cc3o2)nc1
InChIInChI=1S/C32H18N2O2/c1-3-11-33-27(5-1)31-17-21-13-25-19(15-29(21)35-31)7-9-24-23(25)10-8-20-16-30-22(14-26(20)24)18-32(36-30)28-6-2-4-12-34-28/h1-18H
InChIKeyALSJHKDELIPHKP-UHFFFAOYSA-N
XLogP8.76
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine?
The IUPAC name of 2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine (CID 58411339) is 2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine.
What is the SMILES notation for 2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine?
The canonical SMILES for 2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine is c1ccc(-c2cc3cc4c(ccc5c6cc7cc(-c8ccccn8)oc7cc6ccc45)cc3o2)nc1.
What is the InChIKey of 2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine?
The InChIKey is ALSJHKDELIPHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N2O2/c1-3-11-33-27(5-1)31-17-21-13-25-19(15-29(21)35-31)7-9-24-23(25)10-8-20-16-30-22(14-26(20)24)18-32(36-30)28-6-2-4-12-34-28/h1-18H.
What are the key properties of 2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine?
2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine has a molecular weight of 462.51 g/mol, XLogP of 8.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18-pyridin-2-yl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaen-6-yl)pyridine is sourced from PubChem (CID 58411339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).