2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine

C50H29N3O — CID 163574191

IUPAC2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine
SMILESc1ccc(-c2ccc(-c3nc4oc5ccccc5c4nc3-c3cccc(-n4c5cccc6c7ccccc7c7c8ccccc8cc4c7c65)c3)cc2)cc1
InChIInChI=1S/C50H29N3O/c1-2-12-30(13-3-1)31-24-26-32(27-25-31)47-48(51-49-40-20-8-9-23-43(40)54-50(49)52-47)34-15-10-16-35(28-34)53-41-22-11-21-39-37-18-6-7-19-38(37)44-36-17-5-4-14-33(36)29-42(53)46(44)45(39)41/h1-29H
InChIKeyGBZZGTMDJZTVAX-UHFFFAOYSA-N
MW687.80 g/mol
LogP13.37
Rot. Bonds4

About 2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine

2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine (PubChem CID 163574191) has the molecular formula C50H29N3O and a molecular weight of 687.80 g/mol. Its IUPAC name is 2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

Compound Name2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine
PubChem CID163574191
Molecular FormulaC50H29N3O
Molecular Weight687.80 g/mol
Exact Mass687.23
IUPAC Name2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine
SMILESc1ccc(-c2ccc(-c3nc4oc5ccccc5c4nc3-c3cccc(-n4c5cccc6c7ccccc7c7c8ccccc8cc4c7c65)c3)cc2)cc1
InChIInChI=1S/C50H29N3O/c1-2-12-30(13-3-1)31-24-26-32(27-25-31)47-48(51-49-40-20-8-9-23-43(40)54-50(49)52-47)34-15-10-16-35(28-34)53-41-22-11-21-39-37-18-6-7-19-38(37)44-36-17-5-4-14-33(36)29-42(53)46(44)45(39)41/h1-29H
InChIKeyGBZZGTMDJZTVAX-UHFFFAOYSA-N
XLogP13.37
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.80
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine with MolForge

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Related Compounds

23-phenyl-12-(3-phenylquinoxalin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 171044000
19-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
CID 139337609
2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzofuran-3-yl-[1]benzofuro[2,3-b]pyrazine
CID 162473026
11-(3-dibenzofuran-1-ylphenyl)-16-phenyl-11,16-diazanonacyclo[17.10.1.02,17.03,15.04,12.05,10.06,28.023,30.024,29]triaconta-1(30),2(17),3(15),4(12),5,7,9,13,18,20,22,24,26,28-tetradecaene
CID 163553572
2,3-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-b]pyrazine
CID 134351392
20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-12-oxa-20-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13,15,17-nonaene
CID 129229530
26-[3-[3-phenyl-5-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 166023592
2-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 163454069
2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 162472960
14-(4-dibenzofuran-3-ylquinazolin-2-yl)-9-(3-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 135165797
12-[3-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]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 166916102
2,9-bis(3-benzo[c]carbazol-7-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline
CID 134273507

Frequently Asked Questions

What is the IUPAC name of 2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine?
The IUPAC name of 2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine (CID 163574191) is 2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine.
What is the SMILES notation for 2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine?
The canonical SMILES for 2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine is c1ccc(-c2ccc(-c3nc4oc5ccccc5c4nc3-c3cccc(-n4c5cccc6c7ccccc7c7c8ccccc8cc4c7c65)c3)cc2)cc1.
What is the InChIKey of 2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine?
The InChIKey is GBZZGTMDJZTVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O/c1-2-12-30(13-3-1)31-24-26-32(27-25-31)47-48(51-49-40-20-8-9-23-43(40)54-50(49)52-47)34-15-10-16-35(28-34)53-41-22-11-21-39-37-18-6-7-19-38(37)44-36-17-5-4-14-33(36)29-42(53)46(44)45(39)41/h1-29H.
What are the key properties of 2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine?
2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 687.80 g/mol, XLogP of 13.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 163574191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).