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

C42H23N3S2 — CID 118545746

IUPAC23-(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
SMILESc1ccc2c(-c3cccc4c3sc3ccccc34)nc(-n3c4ccccc4c4ccc5ccc6c7ccccc7sc6c5c43)nc2c1
InChIInChI=1S/C42H23N3S2/c1-5-16-33-31(13-1)38(32-15-9-14-29-26-11-3-7-18-35(26)46-40(29)32)44-42(43-33)45-34-17-6-2-10-25(34)28-22-20-24-21-23-30-27-12-4-8-19-36(27)47-41(30)37(24)39(28)45/h1-23H
InChIKeyWRGZRDRDKKBRFP-UHFFFAOYSA-N
MW633.80 g/mol
LogP12.28
Rot. Bonds2

About 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

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 (PubChem CID 118545746) has the molecular formula C42H23N3S2 and a molecular weight of 633.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23-(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
PubChem CID118545746
Molecular FormulaC42H23N3S2
Molecular Weight633.80 g/mol
Exact Mass633.13
IUPAC Name23-(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
SMILESc1ccc2c(-c3cccc4c3sc3ccccc34)nc(-n3c4ccccc4c4ccc5ccc6c7ccccc7sc6c5c43)nc2c1
InChIInChI=1S/C42H23N3S2/c1-5-16-33-31(13-1)38(32-15-9-14-29-26-11-3-7-18-35(26)46-40(29)32)44-42(43-33)45-34-17-6-2-10-25(34)28-22-20-24-21-23-30-27-12-4-8-19-36(27)47-41(30)37(24)39(28)45/h1-23H
InChIKeyWRGZRDRDKKBRFP-UHFFFAOYSA-N
XLogP12.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

23-[4-(2-methylphenyl)quinazolin-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 144645406
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-(2,3,5,6-tetradeuterio-4-phenylphenyl)quinazolin-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 118545763
12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 71291222
9-[4-carbazol-9-yl-6-(1-dibenzothiophen-4-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]-1-dibenzothiophen-4-ylcarbazole
CID 163980013
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
12-(4-dibenzofuran-4-ylquinazolin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 71291213
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
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
8-(3-dibenzothiophen-4-ylphenyl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 145419218
18-(4-phenylquinazolin-2-yl)-12-[18-(4-phenylquinazolin-2-yl)-9-thia-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(24),20,22-undecaen-21-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(16),12,14,19,21,23-undecaene
CID 126496214
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(-c3cccc4c3sc3ccccc34)nc(-n3c4ccccc4c4ccc5ccc6c7ccccc7sc6c5c43)nc2c1.
What is the InChIKey of 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?
The InChIKey is WRGZRDRDKKBRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3S2/c1-5-16-33-31(13-1)38(32-15-9-14-29-26-11-3-7-18-35(26)46-40(29)32)44-42(43-33)45-34-17-6-2-10-25(34)28-22-20-24-21-23-30-27-12-4-8-19-36(27)47-41(30)37(24)39(28)45/h1-23H.
What are the key properties of 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?
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 has a molecular weight of 633.80 g/mol, XLogP of 12.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118545746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).