4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene

C52H32N4 — CID 170285059

IUPAC4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene
SMILESC1=CC2c3c(c4c(c5ccccc35)c3c5ccccc5ccc3n4-c3nc4ccccc4nc3-c3cccc(-c4ccccc4)c3)N3c4ccccc4C(=C1)C23
InChIInChI=1S/C52H32N4/c1-2-14-31(15-3-1)33-17-12-18-34(30-33)48-52(54-42-26-10-9-25-41(42)53-48)56-44-29-28-32-16-4-5-19-35(32)46(44)47-38-22-7-6-21-37(38)45-40-24-13-23-39-36-20-8-11-27-43(36)55(49(39)40)50(45)51(47)56/h1-30,40,49H
InChIKeyBDYQJAMLJFMNBX-UHFFFAOYSA-N
MW712.86 g/mol
LogP12.94
Rot. Bonds3

About 4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene

4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene (PubChem CID 170285059) has the molecular formula C52H32N4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene.

Molecular Properties

Compound Name4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene
PubChem CID170285059
Molecular FormulaC52H32N4
Molecular Weight712.86 g/mol
Exact Mass712.26
IUPAC Name4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene
SMILESC1=CC2c3c(c4c(c5ccccc35)c3c5ccccc5ccc3n4-c3nc4ccccc4nc3-c3cccc(-c4ccccc4)c3)N3c4ccccc4C(=C1)C23
InChIInChI=1S/C52H32N4/c1-2-14-31(15-3-1)33-17-12-18-34(30-33)48-52(54-42-26-10-9-25-41(42)53-48)56-44-29-28-32-16-4-5-19-35(32)46(44)47-38-22-7-6-21-37(38)45-40-24-13-23-39-36-20-8-11-27-43(36)55(49(39)40)50(45)51(47)56/h1-30,40,49H
InChIKeyBDYQJAMLJFMNBX-UHFFFAOYSA-N
XLogP12.94
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene?
The IUPAC name of 4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene (CID 170285059) is 4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene.
What is the SMILES notation for 4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene?
The canonical SMILES for 4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene is C1=CC2c3c(c4c(c5ccccc35)c3c5ccccc5ccc3n4-c3nc4ccccc4nc3-c3cccc(-c4ccccc4)c3)N3c4ccccc4C(=C1)C23.
What is the InChIKey of 4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene?
The InChIKey is BDYQJAMLJFMNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4/c1-2-14-31(15-3-1)33-17-12-18-34(30-33)48-52(54-42-26-10-9-25-41(42)53-48)56-44-29-28-32-16-4-5-19-35(32)46(44)47-38-22-7-6-21-37(38)45-40-24-13-23-39-36-20-8-11-27-43(36)55(49(39)40)50(45)51(47)56/h1-30,40,49H.
What are the key properties of 4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene?
4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene has a molecular weight of 712.86 g/mol, XLogP of 12.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,4-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.027,34.028,33]tetratriaconta-2(22),3(15),5(14),6,8,10,12,16,18,20,24,26,28,30,32-pentadecaene is sourced from PubChem (CID 170285059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).