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

C42H25N3 — CID 171044309

IUPAC23-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
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccc3c(c2)c2cccc4c2c2c3cc3ccccc3c2n4-c2ccccc2)cc1
InChIInChI=1S/C42H25N3/c1-3-12-26(13-4-1)40-41(44-36-20-10-9-19-35(36)43-40)28-22-23-31-33(25-28)32-18-11-21-37-38(32)39-34(31)24-27-14-7-8-17-30(27)42(39)45(37)29-15-5-2-6-16-29/h1-25H
InChIKeyREEBEMARMHUQHH-UHFFFAOYSA-N
MW571.68 g/mol
LogP10.96
Rot. Bonds3

About 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

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 (PubChem CID 171044309) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23-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
PubChem CID171044309
Molecular FormulaC42H25N3
Molecular Weight571.68 g/mol
Exact Mass571.20
IUPAC Name23-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
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccc3c(c2)c2cccc4c2c2c3cc3ccccc3c2n4-c2ccccc2)cc1
InChIInChI=1S/C42H25N3/c1-3-12-26(13-4-1)40-41(44-36-20-10-9-19-35(36)43-40)28-22-23-31-33(25-28)32-18-11-21-37-38(32)39-34(31)24-27-14-7-8-17-30(27)42(39)45(37)29-15-5-2-6-16-29/h1-25H
InChIKeyREEBEMARMHUQHH-UHFFFAOYSA-N
XLogP10.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
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-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
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
11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine
CID 129123067
14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122643
23-[4-(2-phenylphenyl)quinazolin-2-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
CID 171044298
11,12-diphenylindolo[2,3-i]phenanthridine
CID 129122135
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
12-[4-(3-carbazol-9-ylphenyl)phenyl]-11-phenylindolo[2,3-i]phenanthridine
CID 129122894
13-[4-[3-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 130259984
14-phenyl-9-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122670

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc3ccccc3nc2-c2ccc3c(c2)c2cccc4c2c2c3cc3ccccc3c2n4-c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is REEBEMARMHUQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-3-12-26(13-4-1)40-41(44-36-20-10-9-19-35(36)43-40)28-22-23-31-33(25-28)32-18-11-21-37-38(32)39-34(31)24-27-14-7-8-17-30(27)42(39)45(37)29-15-5-2-6-16-29/h1-25H.
What are the key properties of 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?
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 has a molecular weight of 571.68 g/mol, XLogP of 10.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171044309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).