2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C36H23N3O — CID 145009927

IUPAC2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc(-c2cnnc(-c3ccccc3)c2N2c3c(ccc4ccccc34)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C36H23N3O/c1-3-11-24(12-4-1)30-23-37-38-33(27-15-5-2-6-16-27)36(30)39-34-28-17-9-7-13-25(28)19-21-31(34)40-32-22-20-26-14-8-10-18-29(26)35(32)39/h1-23H
InChIKeyTWDDWAFZNUDRRD-UHFFFAOYSA-N
MW513.60 g/mol
LogP9.69
Rot. Bonds3

About 2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 145009927) has the molecular formula C36H23N3O and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID145009927
Molecular FormulaC36H23N3O
Molecular Weight513.60 g/mol
Exact Mass513.18
IUPAC Name2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc(-c2cnnc(-c3ccccc3)c2N2c3c(ccc4ccccc34)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C36H23N3O/c1-3-11-24(12-4-1)30-23-37-38-33(27-15-5-2-6-16-27)36(30)39-34-28-17-9-7-13-25(28)19-21-31(34)40-32-22-20-26-14-8-10-18-29(26)35(32)39/h1-23H
InChIKeyTWDDWAFZNUDRRD-UHFFFAOYSA-N
XLogP9.69
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 145009927) is 2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is c1ccc(-c2cnnc(-c3ccccc3)c2N2c3c(ccc4ccccc34)Oc3ccc4ccccc4c32)cc1.
What is the InChIKey of 2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is TWDDWAFZNUDRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3O/c1-3-11-24(12-4-1)30-23-37-38-33(27-15-5-2-6-16-27)36(30)39-34-28-17-9-7-13-25(28)19-21-31(34)40-32-22-20-26-14-8-10-18-29(26)35(32)39/h1-23H.
What are the key properties of 2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 513.60 g/mol, XLogP of 9.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diphenylpyridazin-4-yl)-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 145009927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).