17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene

C36H19N3S — CID 163895312

IUPAC17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
SMILESc1ccc(-c2nc(-n3c4cccc5c4c4c6c(ccc7sc8cccc-5c8c76)ccc43)nc3ccccc23)cc1
InChIInChI=1S/C36H19N3S/c1-2-8-21(9-3-1)35-24-10-4-5-13-25(24)37-36(38-35)39-26-14-6-11-22-23-12-7-15-28-32(23)34-29(40-28)19-17-20-16-18-27(39)33(30(20)34)31(22)26/h1-19H
InChIKeyQFCLJJFJVGBOIR-UHFFFAOYSA-N
MW525.64 g/mol
LogP9.90
Rot. Bonds2

About 17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene

17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene (PubChem CID 163895312) has the molecular formula C36H19N3S and a molecular weight of 525.64 g/mol. Its IUPAC name is 17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene.

Molecular Properties

Compound Name17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
PubChem CID163895312
Molecular FormulaC36H19N3S
Molecular Weight525.64 g/mol
Exact Mass525.13
IUPAC Name17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
SMILESc1ccc(-c2nc(-n3c4cccc5c4c4c6c(ccc7sc8cccc-5c8c76)ccc43)nc3ccccc23)cc1
InChIInChI=1S/C36H19N3S/c1-2-8-21(9-3-1)35-24-10-4-5-13-25(24)37-36(38-35)39-26-14-6-11-22-23-12-7-15-28-32(23)34-29(40-28)19-17-20-16-18-27(39)33(30(20)34)31(22)26/h1-19H
InChIKeyQFCLJJFJVGBOIR-UHFFFAOYSA-N
XLogP9.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene with MolForge

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Related Compounds

30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene
CID 155009837
3-[9-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 138475093
10-naphthalen-1-yl-20-(4-phenylquinazolin-2-yl)-15-thia-10,20-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene
CID 118242883
27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[12.11.1.16,9.02,7.08,13.016,21.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14,16,18,20,22(26),23-tridecaene
CID 164840623
18-[4-(4-phenylphenyl)quinazolin-2-yl]-18-azaheptacyclo[12.11.0.02,7.03,23.08,13.017,25.019,24]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),19,21,23-dodecaene
CID 164845764
1-naphtho[2,1-b][1]benzothiol-10-yl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142572129
18-(4-phenylquinazolin-2-yl)-10,21-dithia-18-azaoctacyclo[15.14.0.02,14.03,11.04,9.019,31.020,28.022,27]hentriaconta-1(17),2(14),3(11),4,6,8,12,15,19(31),20(28),22,24,26,29-tetradecaene
CID 146610735
15-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-15-azaheptacyclo[12.11.0.02,11.03,8.04,23.016,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19(24),20,22-dodecaene
CID 162770146
29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene
CID 139575136
12-[4-(4-naphthalen-1-ylphenyl)quinazolin-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 131999015
10-dibenzothiophen-4-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 168730639
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

Frequently Asked Questions

What is the IUPAC name of 17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene?
The IUPAC name of 17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene (CID 163895312) is 17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene.
What is the SMILES notation for 17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene?
The canonical SMILES for 17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene is c1ccc(-c2nc(-n3c4cccc5c4c4c6c(ccc7sc8cccc-5c8c76)ccc43)nc3ccccc23)cc1.
What is the InChIKey of 17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene?
The InChIKey is QFCLJJFJVGBOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N3S/c1-2-8-21(9-3-1)35-24-10-4-5-13-25(24)37-36(38-35)39-26-14-6-11-22-23-12-7-15-28-32(23)34-29(40-28)19-17-20-16-18-27(39)33(30(20)34)31(22)26/h1-19H.
What are the key properties of 17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene?
17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene has a molecular weight of 525.64 g/mol, XLogP of 9.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene is sourced from PubChem (CID 163895312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).