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

C42H25N3 — CID 171044000

IUPAC23-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
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccc3c(c2)c2c4ccccc4cc4c2c2c3cccc2n4-c2ccccc2)cc1
InChIInChI=1S/C42H25N3/c1-3-12-26(13-4-1)41-42(44-35-20-10-9-19-34(35)43-41)28-22-23-31-32-18-11-21-36-39(32)40-37(45(36)29-15-5-2-6-16-29)25-27-14-7-8-17-30(27)38(40)33(31)24-28/h1-25H
InChIKeyGUGVRQCIITUQIQ-UHFFFAOYSA-N
MW571.68 g/mol
LogP10.96
Rot. Bonds3

About 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

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 (PubChem CID 171044000) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23-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
PubChem CID171044000
Molecular FormulaC42H25N3
Molecular Weight571.68 g/mol
Exact Mass571.20
IUPAC Name23-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
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccc3c(c2)c2c4ccccc4cc4c2c2c3cccc2n4-c2ccccc2)cc1
InChIInChI=1S/C42H25N3/c1-3-12-26(13-4-1)41-42(44-35-20-10-9-19-34(35)43-41)28-22-23-31-32-18-11-21-36-39(32)40-37(45(36)29-15-5-2-6-16-29)25-27-14-7-8-17-30(27)38(40)33(31)24-28/h1-25H
InChIKeyGUGVRQCIITUQIQ-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-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
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-phenyl-23-azahexacyclo[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-undecaene
CID 171043951
2-[3-(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-undecaen-23-yl)phenyl]-3-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyrazine
CID 163574191
6-phenyl-23-(4-phenylquinazolin-2-yl)-23-azahexacyclo[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-undecaene
CID 171044213
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-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
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
14-[4-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]-9-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 129122206
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-(4,7-diphenylquinazolin-2-yl)-18-(9-phenylcarbazol-1-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 171044158
9-phenyl-14-[3-[4-(4-phenylquinazolin-2-yl)phenyl]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 129122437

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc3ccccc3nc2-c2ccc3c(c2)c2c4ccccc4cc4c2c2c3cccc2n4-c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is GUGVRQCIITUQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-3-12-26(13-4-1)41-42(44-35-20-10-9-19-34(35)43-41)28-22-23-31-32-18-11-21-36-39(32)40-37(45(36)29-15-5-2-6-16-29)25-27-14-7-8-17-30(27)38(40)33(31)24-28/h1-25H.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 171044000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).