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

C48H29N3 — CID 162733299

IUPAC23-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
SMILESc1ccc(-c2ccc(-c3nc4ccccc4nc3-c3ccc4c5ccc6ccccc6c5c5cccc6c5c4c3n6-c3ccccc3)cc2)cc1
InChIInChI=1S/C48H29N3/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)46-47(50-41-20-10-9-19-40(41)49-46)39-29-28-37-36-27-26-32-14-7-8-17-35(32)43(36)38-18-11-21-42-44(38)45(37)48(39)51(42)34-15-5-2-6-16-34/h1-29H
InChIKeyWFUCDFWIIJYACD-UHFFFAOYSA-N
MW647.78 g/mol
LogP12.63
Rot. Bonds4

About 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

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 (PubChem CID 162733299) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23-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
PubChem CID162733299
Molecular FormulaC48H29N3
Molecular Weight647.78 g/mol
Exact Mass647.24
IUPAC Name23-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
SMILESc1ccc(-c2ccc(-c3nc4ccccc4nc3-c3ccc4c5ccc6ccccc6c5c5cccc6c5c4c3n6-c3ccccc3)cc2)cc1
InChIInChI=1S/C48H29N3/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)46-47(50-41-20-10-9-19-40(41)49-46)39-29-28-37-36-27-26-32-14-7-8-17-35(32)43(36)38-18-11-21-42-44(38)45(37)48(39)51(42)34-15-5-2-6-16-34/h1-29H
InChIKeyWFUCDFWIIJYACD-UHFFFAOYSA-N
XLogP12.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

23-phenyl-19-(4-phenylquinazolin-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 171044294
23-phenyl-18-(3-phenylquinoxalin-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 171043968
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
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
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
23-phenyl-2-(3-phenylquinoxalin-2-yl)-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-undecaene
CID 171044055
9-(3-phenylphenyl)-12-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-yl]-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;6-phenyl-12-[4-[3-[4-(4-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 161423539
3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 118361110
6-[4-(3-carbazol-9-ylphenyl)phenyl]benzo[k]phenanthridine;6-[4-(4-carbazol-9-ylphenyl)phenyl]benzo[k]phenanthridine;6-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]benzo[k]phenanthridine
CID 158944758
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
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
12-[4-[3-[4-(3,5-diphenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-yl]-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;12-[5-[3-[3-(4-phenylphenyl)phenyl]quinoxalin-2-yl]naphthalen-1-yl]-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;12-[5-[3-(3-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]-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 158438400

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3nc4ccccc4nc3-c3ccc4c5ccc6ccccc6c5c5cccc6c5c4c3n6-c3ccccc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is WFUCDFWIIJYACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)46-47(50-41-20-10-9-19-40(41)49-46)39-29-28-37-36-27-26-32-14-7-8-17-35(32)43(36)38-18-11-21-42-44(38)45(37)48(39)51(42)34-15-5-2-6-16-34/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 647.78 g/mol, XLogP of 12.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162733299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).