9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene

C41H23N5S — CID 129127960

IUPAC9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c3c3ccccc3c3nc5c6sc7ccccc7c6ccc5n34)nc3ccccc23)cc1
InChIInChI=1S/C41H23N5S/c1-2-12-24(13-3-1)35-29-17-6-9-19-31(29)42-41(44-35)46-32-20-10-7-18-30(32)38-37(46)26-15-4-5-16-28(26)40-43-36-33(45(38)40)23-22-27-25-14-8-11-21-34(25)47-39(27)36/h1-23H
InChIKeyLNICRNYTVGHKQI-UHFFFAOYSA-N
MW617.74 g/mol
LogP10.72
Rot. Bonds2

About 9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene

9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene (PubChem CID 129127960) has the molecular formula C41H23N5S and a molecular weight of 617.74 g/mol. Its IUPAC name is 9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene.

Molecular Properties

Compound Name9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene
PubChem CID129127960
Molecular FormulaC41H23N5S
Molecular Weight617.74 g/mol
Exact Mass617.17
IUPAC Name9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c3c3ccccc3c3nc5c6sc7ccccc7c6ccc5n34)nc3ccccc23)cc1
InChIInChI=1S/C41H23N5S/c1-2-12-24(13-3-1)35-29-17-6-9-19-31(29)42-41(44-35)46-32-20-10-7-18-30(32)38-37(46)26-15-4-5-16-28(26)40-43-36-33(45(38)40)23-22-27-25-14-8-11-21-34(25)47-39(27)36/h1-23H
InChIKeyLNICRNYTVGHKQI-UHFFFAOYSA-N
XLogP10.72
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

28-(4-phenylquinazolin-2-yl)-2,16,28-triazaoctacyclo[15.15.0.02,15.03,8.09,14.018,30.021,29.022,27]dotriaconta-1(17),3,5,7,9,11,13,15,18(30),19,21(29),22,24,26,31-pentadecaene
CID 164589105
2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline
CID 129298942
3-fluoranthen-3-yl-28-phenyl-3,11,18,28-tetrazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene;9-fluoranthen-3-yl-23-phenyl-1,9,18,23-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.022,30.024,29]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20,22(30),24,26,28-tetradecaene;9-fluoranthen-3-yl-27-phenyl-1,9,18,27-tetrazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.021,26]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),21,23,25,29-tetradecaene;9-fluoranthen-2-yl-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene;9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene
CID 157289677
12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 140775848
12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 71291222
9-(4-phenylbenzo[h]quinazolin-2-yl)-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
CID 142565484
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
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
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-(4-phenylquinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122466175
24-(4-phenylquinazolin-2-yl)-3-thia-12,15,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 122523947
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

Frequently Asked Questions

What is the IUPAC name of 9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene?
The IUPAC name of 9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene (CID 129127960) is 9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene.
What is the SMILES notation for 9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene?
The canonical SMILES for 9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene is c1ccc(-c2nc(-n3c4ccccc4c4c3c3ccccc3c3nc5c6sc7ccccc7c6ccc5n34)nc3ccccc23)cc1.
What is the InChIKey of 9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene?
The InChIKey is LNICRNYTVGHKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N5S/c1-2-12-24(13-3-1)35-29-17-6-9-19-31(29)42-41(44-35)46-32-20-10-7-18-30(32)38-37(46)26-15-4-5-16-28(26)40-43-36-33(45(38)40)23-22-27-25-14-8-11-21-34(25)47-39(27)36/h1-23H.
What are the key properties of 9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene?
9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene has a molecular weight of 617.74 g/mol, XLogP of 10.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-phenylquinazolin-2-yl)-21-thia-1,9,18-triazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.020,28.022,27]hentriaconta-2(10),3,5,7,11,13,15,17,19(31),20(28),22,24,26,29-tetradecaene is sourced from PubChem (CID 129127960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).