12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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

C51H32N4 — CID 154952543

IUPAC12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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
SMILESc1ccc(-c2nc3cccc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7c(-c7ccccc7)cc65)nc4)c3nc2-c2ccccc2)cc1
InChIInChI=1S/C51H32N4/c1-4-15-33(16-5-1)42-31-45-48(41-24-13-12-23-40(41)42)47-38-22-11-10-17-34(38)27-29-44(47)55(45)46-30-28-37(32-52-46)39-25-14-26-43-51(39)54-50(36-20-8-3-9-21-36)49(53-43)35-18-6-2-7-19-35/h1-32H
InChIKeyWGOHRVXIRUKEIF-UHFFFAOYSA-N
MW700.85 g/mol
LogP13.10
Rot. Bonds5

About 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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 154952543) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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 CID154952543
Molecular FormulaC51H32N4
Molecular Weight700.85 g/mol
Exact Mass700.26
IUPAC Name12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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
SMILESc1ccc(-c2nc3cccc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7c(-c7ccccc7)cc65)nc4)c3nc2-c2ccccc2)cc1
InChIInChI=1S/C51H32N4/c1-4-15-33(16-5-1)42-31-45-48(41-24-13-12-23-40(41)42)47-38-22-11-10-17-34(38)27-29-44(47)55(45)46-30-28-37(32-52-46)39-25-14-26-43-51(39)54-50(36-20-8-3-9-21-36)49(53-43)35-18-6-2-7-19-35/h1-32H
InChIKeyWGOHRVXIRUKEIF-UHFFFAOYSA-N
XLogP13.10
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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

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Frequently Asked Questions

What is the IUPAC name of 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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 154952543) is 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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 c1ccc(-c2nc3cccc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7c(-c7ccccc7)cc65)nc4)c3nc2-c2ccccc2)cc1.
What is the InChIKey of 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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 WGOHRVXIRUKEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c1-4-15-33(16-5-1)42-31-45-48(41-24-13-12-23-40(41)42)47-38-22-11-10-17-34(38)27-29-44(47)55(45)46-30-28-37(32-52-46)39-25-14-26-43-51(39)54-50(36-20-8-3-9-21-36)49(53-43)35-18-6-2-7-19-35/h1-32H.
What are the key properties of 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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 700.85 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-9-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 154952543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).