3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

C36H23N3S2 — CID 118602417

IUPAC3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
SMILESCc1cccc(C)c1-c1nc(-n2c3ccccc3c3ccc4c(sc5sc6ccccc6c54)c32)nc2ccccc12
InChIInChI=1S/C36H23N3S2/c1-20-10-9-11-21(2)30(20)32-24-13-3-6-15-27(24)37-36(38-32)39-28-16-7-4-12-22(28)23-18-19-26-31-25-14-5-8-17-29(25)40-35(31)41-34(26)33(23)39/h3-19H,1-2H3
InChIKeyIJZHIFIZLJPXTB-UHFFFAOYSA-N
MW561.74 g/mol
LogP10.59
Rot. Bonds2

About 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene

3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (PubChem CID 118602417) has the molecular formula C36H23N3S2 and a molecular weight of 561.74 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.

Molecular Properties

Compound Name3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
PubChem CID118602417
Molecular FormulaC36H23N3S2
Molecular Weight561.74 g/mol
Exact Mass561.13
IUPAC Name3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
SMILESCc1cccc(C)c1-c1nc(-n2c3ccccc3c3ccc4c(sc5sc6ccccc6c54)c32)nc2ccccc12
InChIInChI=1S/C36H23N3S2/c1-20-10-9-11-21(2)30(20)32-24-13-3-6-15-27(24)37-36(38-32)39-28-16-7-4-12-22(28)23-18-19-26-31-25-14-5-8-17-29(25)40-35(31)41-34(26)33(23)39/h3-19H,1-2H3
InChIKeyIJZHIFIZLJPXTB-UHFFFAOYSA-N
XLogP10.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene with MolForge

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Related Compounds

3-(4-phenylquinazolin-2-yl)-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602281
27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
CID 118602324
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
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
12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 140775848
3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 118602172
12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 71291222
14,14-dimethyl-3-(4-phenylquinazolin-2-yl)-22-thia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
CID 118602098
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
9-(4-phenylquinazolin-2-yl)-18,24-dithia-9-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 146610266
22-phenyl-3-(4-phenylquinazolin-2-yl)-14-thia-3,22-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
CID 118602444
12-(4-dibenzofuran-4-ylquinazolin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 71291213

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The IUPAC name of 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene (CID 118602417) is 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene.
What is the SMILES notation for 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The canonical SMILES for 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is Cc1cccc(C)c1-c1nc(-n2c3ccccc3c3ccc4c(sc5sc6ccccc6c54)c32)nc2ccccc12.
What is the InChIKey of 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
The InChIKey is IJZHIFIZLJPXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3S2/c1-20-10-9-11-21(2)30(20)32-24-13-3-6-15-27(24)37-36(38-32)39-28-16-7-4-12-22(28)23-18-19-26-31-25-14-5-8-17-29(25)40-35(31)41-34(26)33(23)39/h3-19H,1-2H3.
What are the key properties of 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene?
3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene has a molecular weight of 561.74 g/mol, XLogP of 10.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dimethylphenyl)quinazolin-2-yl]-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene is sourced from PubChem (CID 118602417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).