11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene

C41H24N4O2 — CID 118186544

IUPAC11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene
SMILESc1cncc(-n2c3ccccc3c3cc4c(cc32)n2c3ccccc3oc3cccc(c5cccc6oc7ccccc7n4c65)c32)c1
InChIInChI=1S/C41H24N4O2/c1-2-14-30-26(11-1)29-22-34-35(23-33(29)43(30)25-10-9-21-42-24-25)45-32-16-4-6-18-37(32)47-39-20-8-13-28(41(39)45)27-12-7-19-38-40(27)44(34)31-15-3-5-17-36(31)46-38/h1-24H
InChIKeyNELOMZSADDTBSE-UHFFFAOYSA-N
MW604.67 g/mol
LogP10.76
Rot. Bonds1

About 11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene

11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene (PubChem CID 118186544) has the molecular formula C41H24N4O2 and a molecular weight of 604.67 g/mol. Its IUPAC name is 11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene.

Molecular Properties

Compound Name11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene
PubChem CID118186544
Molecular FormulaC41H24N4O2
Molecular Weight604.67 g/mol
Exact Mass604.19
IUPAC Name11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene
SMILESc1cncc(-n2c3ccccc3c3cc4c(cc32)n2c3ccccc3oc3cccc(c5cccc6oc7ccccc7n4c65)c32)c1
InChIInChI=1S/C41H24N4O2/c1-2-14-30-26(11-1)29-22-34-35(23-33(29)43(30)25-10-9-21-42-24-25)45-32-16-4-6-18-37(32)47-39-20-8-13-28(41(39)45)27-12-7-19-38-40(27)44(34)31-15-3-5-17-36(31)46-38/h1-24H
InChIKeyNELOMZSADDTBSE-UHFFFAOYSA-N
XLogP10.76
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene?
The IUPAC name of 11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene (CID 118186544) is 11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene.
What is the SMILES notation for 11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene?
The canonical SMILES for 11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene is c1cncc(-n2c3ccccc3c3cc4c(cc32)n2c3ccccc3oc3cccc(c5cccc6oc7ccccc7n4c65)c32)c1.
What is the InChIKey of 11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene?
The InChIKey is NELOMZSADDTBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4O2/c1-2-14-30-26(11-1)29-22-34-35(23-33(29)43(30)25-10-9-21-42-24-25)45-32-16-4-6-18-37(32)47-39-20-8-13-28(41(39)45)27-12-7-19-38-40(27)44(34)31-15-3-5-17-36(31)46-38/h1-24H.
What are the key properties of 11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene?
11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene has a molecular weight of 604.67 g/mol, XLogP of 10.76, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyridin-3-yl-22,33-dioxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene is sourced from PubChem (CID 118186544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).