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

C42H25N3 — CID 171044294

IUPAC23-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
SMILESc1ccc(-c2nc(-c3ccc4c5ccc6ccccc6c5c5cccc6c5c4c3n6-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C42H25N3/c1-3-13-27(14-4-1)40-32-18-9-10-20-35(32)43-42(44-40)34-25-24-31-30-23-22-26-12-7-8-17-29(26)37(30)33-19-11-21-36-38(33)39(31)41(34)45(36)28-15-5-2-6-16-28/h1-25H
InChIKeyCNYWLGBYUMSKAR-UHFFFAOYSA-N
MW571.68 g/mol
LogP10.96
Rot. Bonds3

About 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

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 (PubChem CID 171044294) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23-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
PubChem CID171044294
Molecular FormulaC42H25N3
Molecular Weight571.68 g/mol
Exact Mass571.20
IUPAC Name23-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
SMILESc1ccc(-c2nc(-c3ccc4c5ccc6ccccc6c5c5cccc6c5c4c3n6-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C42H25N3/c1-3-13-27(14-4-1)40-32-18-9-10-20-35(32)43-42(44-40)34-25-24-31-30-23-22-26-12-7-8-17-29(26)37(30)33-19-11-21-36-38(33)39(31)41(34)45(36)28-15-5-2-6-16-28/h1-25H
InChIKeyCNYWLGBYUMSKAR-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-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
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
7-phenyl-11-[3-(4-phenylquinazolin-2-yl)phenyl]benzo[a]carbazole
CID 166849308
14-(4-phenylphenyl)-9-[3-(4-phenylquinazolin-2-yl)phenyl]-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 135165955
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-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-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 129149674
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-phenyl-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene
CID 171044314
12-[4-[4-[4-(3-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]-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 129149629
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-phenyl-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 171043959
26-[4-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 139570743
10-(4-phenylphenyl)-15-[3-(4-phenylquinazolin-2-yl)phenyl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 135165986
9-phenyl-14-[5-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-[7-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-[8-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 161163997

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccc4c5ccc6ccccc6c5c5cccc6c5c4c3n6-c3ccccc3)nc3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is CNYWLGBYUMSKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-3-13-27(14-4-1)40-32-18-9-10-20-35(32)43-42(44-40)34-25-24-31-30-23-22-26-12-7-8-17-29(26)37(30)33-19-11-21-36-38(33)39(31)41(34)45(36)28-15-5-2-6-16-28/h1-25H.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 171044294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).