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

C42H25N3 — CID 171044055

IUPAC23-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
SMILESc1ccc(-c2nc3ccccc3nc2-c2c3ccccc3c3c4ccccc4c4cccc5c4c3c2n5-c2ccccc2)cc1
InChIInChI=1S/C42H25N3/c1-3-14-26(15-4-1)40-41(44-34-24-12-11-23-33(34)43-40)38-32-21-10-9-20-31(32)36-29-19-8-7-18-28(29)30-22-13-25-35-37(30)39(36)42(38)45(35)27-16-5-2-6-17-27/h1-25H
InChIKeyVRBVBMGOVYMIIN-UHFFFAOYSA-N
MW571.68 g/mol
LogP10.96
Rot. Bonds3

About 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

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 (PubChem CID 171044055) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23-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
PubChem CID171044055
Molecular FormulaC42H25N3
Molecular Weight571.68 g/mol
Exact Mass571.20
IUPAC Name23-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
SMILESc1ccc(-c2nc3ccccc3nc2-c2c3ccccc3c3c4ccccc4c4cccc5c4c3c2n5-c2ccccc2)cc1
InChIInChI=1S/C42H25N3/c1-3-14-26(15-4-1)40-41(44-34-24-12-11-23-33(34)43-40)38-32-21-10-9-20-31(32)36-29-19-8-7-18-28(29)30-22-13-25-35-37(30)39(36)42(38)45(35)27-16-5-2-6-17-27/h1-25H
InChIKeyVRBVBMGOVYMIIN-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_3', 'substructure': 'N/A'}

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Related Compounds

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
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-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
11,12-diphenylindolo[2,3-i]phenanthridine
CID 129122135
2,3-bis[4-(10-phenylanthracen-9-yl)phenyl]quinoxaline;9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;2-phenyl-3-[4-(10-phenylanthracen-9-yl)phenyl]quinoxaline
CID 164980722
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
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
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
7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 164723855
24,24-dimethyl-3-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593238
11-(3-phenanthren-9-ylphenyl)-12-phenylindolo[2,3-i]phenanthridine
CID 129123067
15,25-diphenyl-23-[3-(4-phenylquinazolin-2-yl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene
CID 163795414

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc3ccccc3nc2-c2c3ccccc3c3c4ccccc4c4cccc5c4c3c2n5-c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is VRBVBMGOVYMIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-3-14-26(15-4-1)40-41(44-34-24-12-11-23-33(34)43-40)38-32-21-10-9-20-31(32)36-29-19-8-7-18-28(29)30-22-13-25-35-37(30)39(36)42(38)45(35)27-16-5-2-6-17-27/h1-25H.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 171044055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).