12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C36H21N3O — CID 155020585

IUPAC12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILESc1ccc(-c2nc3ccccc3nc2-n2c3cc4oc5ccccc5c4cc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C36H21N3O/c1-2-11-23(12-3-1)34-36(38-30-16-8-7-15-29(30)37-34)39-31-21-33-28(25-14-6-9-17-32(25)40-33)20-27(31)26-19-18-22-10-4-5-13-24(22)35(26)39/h1-21H
InChIKeyPUXDUIZAYDRDPF-UHFFFAOYSA-N
MW511.58 g/mol
LogP9.45
Rot. Bonds2

About 12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 155020585) has the molecular formula C36H21N3O and a molecular weight of 511.58 g/mol. Its IUPAC name is 12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

Compound Name12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
PubChem CID155020585
Molecular FormulaC36H21N3O
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC Name12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILESc1ccc(-c2nc3ccccc3nc2-n2c3cc4oc5ccccc5c4cc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C36H21N3O/c1-2-11-23(12-3-1)34-36(38-30-16-8-7-15-29(30)37-34)39-31-21-33-28(25-14-6-9-17-32(25)40-33)20-27(31)26-19-18-22-10-4-5-13-24(22)35(26)39/h1-21H
InChIKeyPUXDUIZAYDRDPF-UHFFFAOYSA-N
XLogP9.45
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene with MolForge

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Related Compounds

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9-benzo[a]carbazol-11-yl-5-(3-dibenzofuran-3-ylquinoxalin-2-yl)benzo[b]carbazole
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11-[3-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)quinoxalin-2-yl]benzo[a]carbazole
CID 167289437
12-(3-dibenzofuran-4-ylquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 139361745
4-dibenzofuran-4-yl-5-(3-phenylquinoxalin-2-yl)benzo[b]carbazole
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4-phenyl-7-(3-phenylquinoxalin-2-yl)-[1]benzofuro[2,3-b]carbazole
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16-[3-(2-phenylphenyl)quinoxalin-2-yl]-12-oxa-16-azahexacyclo[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 155020559
13-(2-dibenzofuran-2-ylbenzo[f]quinoxalin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
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33-(3-phenylbenzo[h]quinoxalin-2-yl)-22-oxa-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.023,28]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,23,25,27,29-pentadecaene;33-(3-phenylbenzo[h]quinoxalin-2-yl)-23-oxa-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.022,30.024,29]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene;33-(3-phenylbenzo[h]quinoxalin-2-yl)-28-oxa-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene
CID 159718376
29-(3-phenylquinoxalin-2-yl)-30-oxa-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene
CID 163482213

Frequently Asked Questions

What is the IUPAC name of 12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The IUPAC name of 12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 155020585) is 12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.
What is the SMILES notation for 12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The canonical SMILES for 12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is c1ccc(-c2nc3ccccc3nc2-n2c3cc4oc5ccccc5c4cc3c3ccc4ccccc4c32)cc1.
What is the InChIKey of 12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The InChIKey is PUXDUIZAYDRDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3O/c1-2-11-23(12-3-1)34-36(38-30-16-8-7-15-29(30)37-34)39-31-21-33-28(25-14-6-9-17-32(25)40-33)20-27(31)26-19-18-22-10-4-5-13-24(22)35(26)39/h1-21H.
What are the key properties of 12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 511.58 g/mol, XLogP of 9.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-phenylquinoxalin-2-yl)-16-oxa-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 155020585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).