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

C48H27N3OS — CID 155335568

IUPAC9-(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
SMILESc1ccc(-c2cc3c(oc4ccc5c(c6ccccc6n5-c5nc(-c6ccc7c(c6)sc6ccccc67)c6ccccc6n5)c43)c3ccccc23)cc1
InChIInChI=1S/C48H27N3OS/c1-2-12-28(13-3-1)36-27-37-45-41(52-47(37)33-16-5-4-14-30(33)36)25-24-40-44(45)35-18-7-10-20-39(35)51(40)48-49-38-19-9-6-17-34(38)46(50-48)29-22-23-32-31-15-8-11-21-42(31)53-43(32)26-29/h1-27H
InChIKeyCUOYBGSAILBDAR-UHFFFAOYSA-N
MW693.83 g/mol
LogP13.48
Rot. Bonds3

About 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

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 (PubChem CID 155335568) has the molecular formula C48H27N3OS and a molecular weight of 693.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID155335568
Molecular FormulaC48H27N3OS
Molecular Weight693.83 g/mol
Exact Mass693.19
IUPAC Name9-(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
SMILESc1ccc(-c2cc3c(oc4ccc5c(c6ccccc6n5-c5nc(-c6ccc7c(c6)sc6ccccc67)c6ccccc6n5)c43)c3ccccc23)cc1
InChIInChI=1S/C48H27N3OS/c1-2-12-28(13-3-1)36-27-37-45-41(52-47(37)33-16-5-4-14-30(33)36)25-24-40-44(45)35-18-7-10-20-39(35)51(40)48-49-38-19-9-6-17-34(38)46(50-48)29-22-23-32-31-15-8-11-21-42(31)53-43(32)26-29/h1-27H
InChIKeyCUOYBGSAILBDAR-UHFFFAOYSA-N
XLogP13.48
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

9-(4-dibenzothiophen-3-ylquinazolin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335715
18-(4-dibenzofuran-2-ylquinazolin-2-yl)-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene;18-(4-dibenzothiophen-3-ylquinazolin-2-yl)-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene;18-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 163617741
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
5-dibenzothiophen-2-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 122692448
21-dibenzofuran-3-yl-9-(4-phenylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335501
5-[9-(4-dibenzofuran-2-ylquinazolin-2-yl)carbazol-2-yl]-11-phenylbenzo[a]carbazole;5-[9-(4-dibenzothiophen-2-ylquinazolin-2-yl)carbazol-2-yl]-11-phenylbenzo[a]carbazole;11-phenyl-5-[9-[4-(9-phenylcarbazol-3-yl)quinazolin-2-yl]carbazol-2-yl]benzo[a]carbazole
CID 162105305
9-[4-(8-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 166952407
11-(4-dibenzothiophen-2-ylquinazolin-2-yl)-1,11-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.023,30.024,29]triaconta-2(18),3(15),4(12),5,7,9,13,16,19,21,23(30),24,26,28-tetradecaene
CID 142290443
24-(4-naphtho[2,1-b][1]benzothiol-9-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 155335509
9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335364
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
3-phenyl-5-[4-(3-phenylphenyl)quinazolin-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 118283324

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc3c(oc4ccc5c(c6ccccc6n5-c5nc(-c6ccc7c(c6)sc6ccccc67)c6ccccc6n5)c43)c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is CUOYBGSAILBDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3OS/c1-2-12-28(13-3-1)36-27-37-45-41(52-47(37)33-16-5-4-14-30(33)36)25-24-40-44(45)35-18-7-10-20-39(35)51(40)48-49-38-19-9-6-17-34(38)46(50-48)29-22-23-32-31-15-8-11-21-42(31)53-43(32)26-29/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 693.83 g/mol, XLogP of 13.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155335568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).