2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline

C36H20N2O — CID 171044112

IUPAC2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccc3c4cccc5oc6cc7ccccc7c(c3c2)c6c54)cc1
InChIInChI=1S/C36H20N2O/c1-2-9-21(10-3-1)35-36(38-29-15-7-6-14-28(29)37-35)23-17-18-25-26-13-8-16-30-33(26)34-31(39-30)20-22-11-4-5-12-24(22)32(34)27(25)19-23/h1-20H
InChIKeyHNESKIJBUSTNLO-UHFFFAOYSA-N
MW496.57 g/mol
LogP9.76
Rot. Bonds2

About 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline

2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline (PubChem CID 171044112) has the molecular formula C36H20N2O and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline.

Molecular Properties

Compound Name2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline
PubChem CID171044112
Molecular FormulaC36H20N2O
Molecular Weight496.57 g/mol
Exact Mass496.16
IUPAC Name2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccc3c4cccc5oc6cc7ccccc7c(c3c2)c6c54)cc1
InChIInChI=1S/C36H20N2O/c1-2-9-21(10-3-1)35-36(38-29-15-7-6-14-28(29)37-35)23-17-18-25-26-13-8-16-30-33(26)34-31(39-30)20-22-11-4-5-12-24(22)32(34)27(25)19-23/h1-20H
InChIKeyHNESKIJBUSTNLO-UHFFFAOYSA-N
XLogP9.76
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline with MolForge

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Related Compounds

2-(23-oxahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaen-3-yl)-3-phenylquinoxaline
CID 171044322
2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine
CID 171044020
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
2-phenyl-3-[8-(3-phenylquinoxalin-2-yl)dibenzofuran-2-yl]quinoxaline
CID 3123808
2-dibenzofuran-1-yl-3-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)quinoxaline;2-naphthalen-2-yl-6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-3-phenylquinoxaline;6-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,3-diphenylquinoxaline;2-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-3-phenylquinoxaline
CID 167592457
3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1-phenylbenzo[f]quinazoline
CID 167698842
2-dibenzofuran-3-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxaline
CID 168746371
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
2-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167167384
23-phenyl-13-(3-phenylquinoxalin-2-yl)-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaene
CID 171044309
2-[5'-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-9,9'-spirobi[fluorene]-2'-yl]-3-(3-phenylphenyl)quinoxaline
CID 171051318
2-triphenylen-1-yl-3-triphenylen-2-ylquinoxaline
CID 154589142

Frequently Asked Questions

What is the IUPAC name of 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline?
The IUPAC name of 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline (CID 171044112) is 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline.
What is the SMILES notation for 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline?
The canonical SMILES for 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline is c1ccc(-c2nc3ccccc3nc2-c2ccc3c4cccc5oc6cc7ccccc7c(c3c2)c6c54)cc1.
What is the InChIKey of 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline?
The InChIKey is HNESKIJBUSTNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2O/c1-2-9-21(10-3-1)35-36(38-29-15-7-6-14-28(29)37-35)23-17-18-25-26-13-8-16-30-33(26)34-31(39-30)20-22-11-4-5-12-24(22)32(34)27(25)19-23/h1-20H.
What are the key properties of 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline?
2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline has a molecular weight of 496.57 g/mol, XLogP of 9.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-3-phenylquinoxaline is sourced from PubChem (CID 171044112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).