3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one

C36H21N5O — CID 164913432

IUPAC3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one
SMILESO=c1c2ccccc2nc2c3ccccc3c3c4ccccc4n(-c4nc5ccccc5nc4-c4ccccc4)c3n12
InChIInChI=1S/C36H21N5O/c42-36-25-16-6-8-18-27(25)38-33-24-15-5-4-14-23(24)31-26-17-7-11-21-30(26)40(35(31)41(33)36)34-32(22-12-2-1-3-13-22)37-28-19-9-10-20-29(28)39-34/h1-21H
InChIKeyZVBLFDZVUIXNKL-UHFFFAOYSA-N
MW539.60 g/mol
LogP7.71
Rot. Bonds2

About 3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one

3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one (PubChem CID 164913432) has the molecular formula C36H21N5O and a molecular weight of 539.60 g/mol. Its IUPAC name is 3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one.

Molecular Properties

Compound Name3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one
PubChem CID164913432
Molecular FormulaC36H21N5O
Molecular Weight539.60 g/mol
Exact Mass539.17
IUPAC Name3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one
SMILESO=c1c2ccccc2nc2c3ccccc3c3c4ccccc4n(-c4nc5ccccc5nc4-c4ccccc4)c3n12
InChIInChI=1S/C36H21N5O/c42-36-25-16-6-8-18-27(25)38-33-24-15-5-4-14-23(24)31-26-17-7-11-21-30(26)40(35(31)41(33)36)34-32(22-12-2-1-3-13-22)37-28-19-9-10-20-29(28)39-34/h1-21H
InChIKeyZVBLFDZVUIXNKL-UHFFFAOYSA-N
XLogP7.71
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one with MolForge

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Related Compounds

24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18,20,22-undecaene
CID 140939642
24-(2,4-diphenylquinazolin-6-yl)-2,9,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18,20,22-undecaene
CID 142565516
7-[3-(4-phenylphenyl)quinoxalin-2-yl]benzo[c]carbazole
CID 163967651
12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene
CID 164807793
10-(3-phenylquinoxalin-2-yl)-1,10-diazaoctacyclo[13.10.1.02,14.03,11.04,9.05,24.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene
CID 163425953
10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one
CID 164913625
14-(3-phenylquinoxalin-2-yl)-9-thia-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 139422459
15-(3-phenylquinoxalin-2-yl)-10,20-dioxa-15-azaoctacyclo[14.11.0.02,14.03,11.04,9.05,25.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene;20-(3-phenylquinoxalin-2-yl)-10,15-dioxa-20-azaoctacyclo[14.11.0.02,14.03,11.04,9.05,25.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene;26-(3-phenylquinoxalin-2-yl)-25-oxa-26-azaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
CID 165096046
20,25-diphenyl-2,9,19,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaen-24-one
CID 165126004
8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene
CID 166096428
15-(3-phenylquinoxalin-2-yl)-9-thia-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 118657591
3-(9-phenylcarbazol-3-yl)quinazolino[3,2-f]phenanthridin-14-one
CID 164913455

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one?
The IUPAC name of 3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one (CID 164913432) is 3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one.
What is the SMILES notation for 3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one?
The canonical SMILES for 3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one is O=c1c2ccccc2nc2c3ccccc3c3c4ccccc4n(-c4nc5ccccc5nc4-c4ccccc4)c3n12.
What is the InChIKey of 3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one?
The InChIKey is ZVBLFDZVUIXNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N5O/c42-36-25-16-6-8-18-27(25)38-33-24-15-5-4-14-23(24)31-26-17-7-11-21-30(26)40(35(31)41(33)36)34-32(22-12-2-1-3-13-22)37-28-19-9-10-20-29(28)39-34/h1-21H.
What are the key properties of 3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one?
3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one has a molecular weight of 539.60 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylquinoxalin-2-yl)-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-2(10),4,6,8,11,13,15,17,19,21,23-undecaen-25-one is sourced from PubChem (CID 164913432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).