28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C46H27N3O — CID 129149827

IUPAC28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6oc5c43)cc2)cc1
InChIInChI=1S/C46H27N3O/c1-2-13-29(14-3-1)43-44(48-37-20-10-9-19-36(37)47-43)30-22-25-31(26-23-30)49-38-27-24-28-12-4-5-15-32(28)41(38)42-34-17-7-6-16-33(34)40-35-18-8-11-21-39(35)50-46(40)45(42)49/h1-27H
InChIKeyOYZVKBAWBDTWGO-UHFFFAOYSA-N
MW637.74 g/mol
LogP12.27
Rot. Bonds3

About 28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 129149827) has the molecular formula C46H27N3O and a molecular weight of 637.74 g/mol. Its IUPAC name is 28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
PubChem CID129149827
Molecular FormulaC46H27N3O
Molecular Weight637.74 g/mol
Exact Mass637.22
IUPAC Name28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6oc5c43)cc2)cc1
InChIInChI=1S/C46H27N3O/c1-2-13-29(14-3-1)43-44(48-37-20-10-9-19-36(37)47-43)30-22-25-31(26-23-30)49-38-27-24-28-12-4-5-15-32(28)41(38)42-34-17-7-6-16-33(34)40-35-18-8-11-21-39(35)50-46(40)45(42)49/h1-27H
InChIKeyOYZVKBAWBDTWGO-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 28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

23-phenyl-19-[3-(4-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 162733299
9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634640
3-phenyl-28-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 160719797
14-(2,3-diphenylquinoxalin-6-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 154952586
14-(4-carbazol-9-ylphenyl)-12-(4-phenylphenyl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
CID 126656691
15-(1-phenylbenzo[f]quinazolin-3-yl)-24-(4-phenylphenyl)-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
CID 126678360
12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 134222275
15-(2,3-diphenylquinoxalin-6-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 154952670
20-phenyl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 129292575
8-dibenzofuran-3-yl-7-(3-phenylquinoxalin-2-yl)benzo[c]carbazole
CID 142570474
8-dibenzofuran-2-yl-7-(3-phenylquinoxalin-2-yl)benzo[c]carbazole
CID 142571164
3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 129149703

Frequently Asked Questions

What is the IUPAC name of 28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 129149827) is 28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6oc5c43)cc2)cc1.
What is the InChIKey of 28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The InChIKey is OYZVKBAWBDTWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O/c1-2-13-29(14-3-1)43-44(48-37-20-10-9-19-36(37)47-43)30-22-25-31(26-23-30)49-38-27-24-28-12-4-5-15-32(28)41(38)42-34-17-7-6-16-33(34)40-35-18-8-11-21-39(35)50-46(40)45(42)49/h1-27H.
What are the key properties of 28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene 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 28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 129149827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).