12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C46H27N3O — CID 129149814

IUPAC12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1cc(-c2nc3ccccc3nc2-c2ccc3c(c2)oc2ccccc23)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C46H27N3O/c1-3-14-33-28(10-1)21-24-39-43(33)44-34-15-4-2-11-29(34)22-25-40(44)49(39)32-13-9-12-30(26-32)45-46(48-38-18-7-6-17-37(38)47-45)31-20-23-36-35-16-5-8-19-41(35)50-42(36)27-31/h1-27H
InChIKeyKPGALDNKYJUPHC-UHFFFAOYSA-N
MW637.74 g/mol
LogP12.27
Rot. Bonds3

About 12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 129149814) has the molecular formula C46H27N3O and a molecular weight of 637.74 g/mol. Its IUPAC name is 12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID129149814
Molecular FormulaC46H27N3O
Molecular Weight637.74 g/mol
Exact Mass637.22
IUPAC Name12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1cc(-c2nc3ccccc3nc2-c2ccc3c(c2)oc2ccccc23)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C46H27N3O/c1-3-14-33-28(10-1)21-24-39-43(33)44-34-15-4-2-11-29(34)22-25-40(44)49(39)32-13-9-12-30(26-32)45-46(48-38-18-7-6-17-37(38)47-45)31-20-23-36-35-16-5-8-19-41(35)50-42(36)27-31/h1-27H
InChIKeyKPGALDNKYJUPHC-UHFFFAOYSA-N
XLogP12.27
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene 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 12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 129149814) is 12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1cc(-c2nc3ccccc3nc2-c2ccc3c(c2)oc2ccccc23)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.
What is the InChIKey of 12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is KPGALDNKYJUPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O/c1-3-14-33-28(10-1)21-24-39-43(33)44-34-15-4-2-11-29(34)22-25-40(44)49(39)32-13-9-12-30(26-32)45-46(48-38-18-7-6-17-37(38)47-45)31-20-23-36-35-16-5-8-19-41(35)50-42(36)27-31/h1-27H.
What are the key properties of 12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 637.74 g/mol, XLogP of 12.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(3-dibenzofuran-3-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 129149814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).