3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene

C36H21N3O — CID 122465982

IUPAC3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
SMILESc1ccc(-c2ccc3nc(-n4c5ccccc5c5ccc6oc7c8ccccc8ccc7c6c54)ncc3c2)cc1
InChIInChI=1S/C36H21N3O/c1-2-8-22(9-3-1)24-15-18-30-25(20-24)21-37-36(38-30)39-31-13-7-6-12-27(31)28-17-19-32-33(34(28)39)29-16-14-23-10-4-5-11-26(23)35(29)40-32/h1-21H
InChIKeyJYBSYAJGNOYIRD-UHFFFAOYSA-N
MW511.58 g/mol
LogP9.45
Rot. Bonds2

About 3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene

3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene (PubChem CID 122465982) has the molecular formula C36H21N3O and a molecular weight of 511.58 g/mol. Its IUPAC name is 3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene.

Molecular Properties

Compound Name3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
PubChem CID122465982
Molecular FormulaC36H21N3O
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC Name3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
SMILESc1ccc(-c2ccc3nc(-n4c5ccccc5c5ccc6oc7c8ccccc8ccc7c6c54)ncc3c2)cc1
InChIInChI=1S/C36H21N3O/c1-2-8-22(9-3-1)24-15-18-30-25(20-24)21-37-36(38-30)39-31-13-7-6-12-27(31)28-17-19-32-33(34(28)39)29-16-14-23-10-4-5-11-26(23)35(29)40-32/h1-21H
InChIKeyJYBSYAJGNOYIRD-UHFFFAOYSA-N
XLogP9.45
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene with MolForge

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Related Compounds

3-[3-(4-phenylphenyl)phenyl]-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 122465787
9-phenyl-5-(6-phenylquinazolin-2-yl)benzo[b]carbazole
CID 170652213
15-(4-naphtho[2,1-b][1]benzothiol-9-ylquinazolin-2-yl)-6-phenyl-12-oxa-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
CID 155335629
2-(4-dibenzofuran-4-ylphenyl)-7-quinazolin-2-ylbenzo[c]carbazole
CID 131979722
24-phenyl-3-quinazolin-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 122465139
18-[4-(6-phenylnaphthalen-2-yl)quinazolin-2-yl]-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672666
12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 129141729
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenyl-[1]benzofuro[2,3-a]carbazole
CID 164757804
23-(4-phenylphenyl)-12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 122465779
9-phenyl-23-quinazolin-2-yl-9,23-diazahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 122465142
3-methyl-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 166026678
4-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 164705596

Frequently Asked Questions

What is the IUPAC name of 3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?
The IUPAC name of 3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene (CID 122465982) is 3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene.
What is the SMILES notation for 3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?
The canonical SMILES for 3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene is c1ccc(-c2ccc3nc(-n4c5ccccc5c5ccc6oc7c8ccccc8ccc7c6c54)ncc3c2)cc1.
What is the InChIKey of 3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?
The InChIKey is JYBSYAJGNOYIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3O/c1-2-8-22(9-3-1)24-15-18-30-25(20-24)21-37-36(38-30)39-31-13-7-6-12-27(31)28-17-19-32-33(34(28)39)29-16-14-23-10-4-5-11-26(23)35(29)40-32/h1-21H.
What are the key properties of 3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?
3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene has a molecular weight of 511.58 g/mol, XLogP of 9.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-phenylquinazolin-2-yl)-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 122465982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).