16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene

C46H38N4 — CID 134400142

IUPAC16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene
SMILESC1=CC2C=CC3=C(C2C=C1)N(c1ccccc1)C1C=C2C(=CC31)C1C=CC=CC1N2C1Nc2ccccc2N=C1C1=Cc2ccccc2CC1
InChIInChI=1S/C46H38N4/c1-2-15-33(16-3-1)49-42-28-43-37(27-38(42)36-25-24-30-13-6-7-17-34(30)45(36)49)35-18-8-11-21-41(35)50(43)46-44(47-39-19-9-10-20-40(39)48-46)32-23-22-29-12-4-5-14-31(29)26-32/h1-21,24-28,30,34-35,38,41-42,46,48H,22-23H2
InChIKeyHHFIYSDOKFCIQG-UHFFFAOYSA-N
MW646.84 g/mol
LogP9.48
Rot. Bonds3

About 16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene

16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene (PubChem CID 134400142) has the molecular formula C46H38N4 and a molecular weight of 646.84 g/mol. Its IUPAC name is 16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene.

Molecular Properties

Compound Name16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene
PubChem CID134400142
Molecular FormulaC46H38N4
Molecular Weight646.84 g/mol
Exact Mass646.31
IUPAC Name16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene
SMILESC1=CC2C=CC3=C(C2C=C1)N(c1ccccc1)C1C=C2C(=CC31)C1C=CC=CC1N2C1Nc2ccccc2N=C1C1=Cc2ccccc2CC1
InChIInChI=1S/C46H38N4/c1-2-15-33(16-3-1)49-42-28-43-37(27-38(42)36-25-24-30-13-6-7-17-34(30)45(36)49)35-18-8-11-21-41(35)50(43)46-44(47-39-19-9-10-20-40(39)48-46)32-23-22-29-12-4-5-14-31(29)26-32/h1-21,24-28,30,34-35,38,41-42,46,48H,22-23H2
InChIKeyHHFIYSDOKFCIQG-UHFFFAOYSA-N
XLogP9.48
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene?
The IUPAC name of 16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene (CID 134400142) is 16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene.
What is the SMILES notation for 16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene?
The canonical SMILES for 16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene is C1=CC2C=CC3=C(C2C=C1)N(c1ccccc1)C1C=C2C(=CC31)C1C=CC=CC1N2C1Nc2ccccc2N=C1C1=Cc2ccccc2CC1.
What is the InChIKey of 16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene?
The InChIKey is HHFIYSDOKFCIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4/c1-2-15-33(16-3-1)49-42-28-43-37(27-38(42)36-25-24-30-13-6-7-17-34(30)45(36)49)35-18-8-11-21-41(35)50(43)46-44(47-39-19-9-10-20-40(39)48-46)32-23-22-29-12-4-5-14-31(29)26-32/h1-21,24-28,30,34-35,38,41-42,46,48H,22-23H2.
What are the key properties of 16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene?
16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene has a molecular weight of 646.84 g/mol, XLogP of 9.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(3,4-dihydronaphthalen-2-yl)-1,2-dihydroquinoxalin-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-2(11),3,6,8,14,18,20,23-octaene is sourced from PubChem (CID 134400142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).