9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene

C42H23N3OS — CID 129193052

IUPAC9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
SMILESc1ccc2c(-c3cccc4c3sc3ccccc34)nc(-n3c4ccccc4c4c5ccc6c7ccccc7oc6c5ccc43)nc2c1
InChIInChI=1S/C42H23N3OS/c1-5-16-33-30(12-1)39(32-15-9-14-29-25-11-4-8-19-37(25)47-41(29)32)44-42(43-33)45-34-17-6-2-13-31(34)38-26-20-21-27-24-10-3-7-18-36(24)46-40(27)28(26)22-23-35(38)45/h1-23H
InChIKeyRZBMQLKVSDVZEA-UHFFFAOYSA-N
MW617.73 g/mol
LogP11.81
Rot. Bonds2

About 9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene

9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene (PubChem CID 129193052) has the molecular formula C42H23N3OS and a molecular weight of 617.73 g/mol. Its IUPAC name is 9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
PubChem CID129193052
Molecular FormulaC42H23N3OS
Molecular Weight617.73 g/mol
Exact Mass617.16
IUPAC Name9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
SMILESc1ccc2c(-c3cccc4c3sc3ccccc34)nc(-n3c4ccccc4c4c5ccc6c7ccccc7oc6c5ccc43)nc2c1
InChIInChI=1S/C42H23N3OS/c1-5-16-33-30(12-1)39(32-15-9-14-29-25-11-4-8-19-37(25)47-41(29)32)44-42(43-33)45-34-17-6-2-13-31(34)38-26-20-21-27-24-10-3-7-18-36(24)46-40(27)28(26)22-23-35(38)45/h1-23H
InChIKeyRZBMQLKVSDVZEA-UHFFFAOYSA-N
XLogP11.81
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene with MolForge

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Related Compounds

15-(4-dibenzofuran-4-ylquinazolin-2-yl)-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 118243020
7-[4-(4-dibenzofuran-4-ylphenyl)quinazolin-2-yl]benzo[c]carbazole;7-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]benzo[c]carbazole;7-(4-dibenzothiophen-4-ylquinolin-2-yl)benzo[c]carbazole
CID 158854201
24-(4-dibenzothiophen-4-ylquinazolin-2-yl)-7-phenyl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 155335704
9-dibenzofuran-3-yl-12-(4-phenylquinazolin-2-yl)-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;9-dibenzofuran-4-yl-12-(4-phenylquinazolin-2-yl)-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;9-dibenzothiophen-4-yl-12-(4-phenylquinazolin-2-yl)-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 160645000
12-(4-dibenzofuran-4-ylquinazolin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 71291213
9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-18-phenyl-9,18-diazahexacyclo[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 118672629
23-(4-dibenzothiophen-4-ylquinazolin-2-yl)-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545746
26-(4-dibenzofuran-4-ylquinazolin-2-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 139570649
5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
CID 118603596
26-(4-phenylquinazolin-2-yl)-4,15-dithia-26-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene;26-(4-phenylquinazolin-2-yl)-4-oxa-15-thia-26-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 165057098
9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-22-phenyl-14-oxa-9-azahexacyclo[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 155335568
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 129224945

Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene?
The IUPAC name of 9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene (CID 129193052) is 9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene?
The canonical SMILES for 9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene is c1ccc2c(-c3cccc4c3sc3ccccc34)nc(-n3c4ccccc4c4c5ccc6c7ccccc7oc6c5ccc43)nc2c1.
What is the InChIKey of 9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene?
The InChIKey is RZBMQLKVSDVZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3OS/c1-5-16-33-30(12-1)39(32-15-9-14-29-25-11-4-8-19-37(25)47-41(29)32)44-42(43-33)45-34-17-6-2-13-31(34)38-26-20-21-27-24-10-3-7-18-36(24)46-40(27)28(26)22-23-35(38)45/h1-23H.
What are the key properties of 9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene?
9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene has a molecular weight of 617.73 g/mol, XLogP of 11.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 129193052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).