28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene

C31H19N3S — CID 174285356

IUPAC28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene
SMILESCn1c2cccc3c4sccc4n4c5c(ccc1c5c32)c1c4c2ccccc2n1-c1ccccc1
InChIInChI=1S/C31H19N3S/c1-32-23-13-7-11-20-26(23)27-24(32)15-14-21-28(27)34(25-16-17-35-31(20)25)29-19-10-5-6-12-22(19)33(30(21)29)18-8-3-2-4-9-18/h2-17H,1H3
InChIKeyARJQSYRAABBMHU-UHFFFAOYSA-N
MW465.58 g/mol
LogP8.49
Rot. Bonds1

About 28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene

28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene (PubChem CID 174285356) has the molecular formula C31H19N3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene.

Molecular Properties

Compound Name28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene
PubChem CID174285356
Molecular FormulaC31H19N3S
Molecular Weight465.58 g/mol
Exact Mass465.13
IUPAC Name28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene
SMILESCn1c2cccc3c4sccc4n4c5c(ccc1c5c32)c1c4c2ccccc2n1-c1ccccc1
InChIInChI=1S/C31H19N3S/c1-32-23-13-7-11-20-26(23)27-24(32)15-14-21-28(27)34(25-16-17-35-31(20)25)29-19-10-5-6-12-22(19)33(30(21)29)18-8-3-2-4-9-18/h2-17H,1H3
InChIKeyARJQSYRAABBMHU-UHFFFAOYSA-N
XLogP8.49
TPSA14.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene with MolForge

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Related Compounds

29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene
CID 174282373
32-methyl-25-phenyl-9-oxa-17,25,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.019,24.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),19,21,23,27(31),28-tetradecaene
CID 174282559
25,25,32-trimethyl-9-phenyl-9,17,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.019,24.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),19,21,23,27(31),28-tetradecaene
CID 174282576
33-methyl-4-phenyl-1,4,33-triazanonacyclo[19.10.1.113,16.02,14.03,11.05,10.015,20.025,32.026,31]tritriaconta-2,5,7,9,11,13,15(20),16,18,21,23,25(32),26,28,30-pentadecaene
CID 158454109
9-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene
CID 163298508
9-phenyl-19-thia-9,17,28-triazaoctacyclo[15.9.1.13,26.02,7.08,16.010,15.018,22.023,27]octacosa-1(26),2(7),3,5,8(16),10,12,14,18(22),20,23(27),24-dodecaene
CID 174282940
15,26,26-trimethyl-4-phenyl-4,15-diazaheptacyclo[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 145449729
5-methyl-8,12-diphenylindolo[3,2-c]carbazole
CID 176615469
17-methyl-12,22-diphenyl-12,17,22-triazaheptacyclo[16.13.0.02,16.03,13.06,11.021,31.023,28]hentriaconta-1(18),2(16),3(13),4,6,8,10,14,19,21(31),23,25,27,29-tetradecaene
CID 163935519
14-methyl-6-[3-(11-methylindolo[2,3-a]carbazol-12-yl)phenyl]-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 167193782
10-(9-phenylcarbazol-3-yl)thieno[2,3-a]carbazole
CID 123800166
12-methyl-1,11-diphenylindolo[2,3-a]carbazole
CID 176615335

Frequently Asked Questions

What is the IUPAC name of 28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene?
The IUPAC name of 28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene (CID 174285356) is 28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene.
What is the SMILES notation for 28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene?
The canonical SMILES for 28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene is Cn1c2cccc3c4sccc4n4c5c(ccc1c5c32)c1c4c2ccccc2n1-c1ccccc1.
What is the InChIKey of 28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene?
The InChIKey is ARJQSYRAABBMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3S/c1-32-23-13-7-11-20-26(23)27-24(32)15-14-21-28(27)34(25-16-17-35-31(20)25)29-19-10-5-6-12-22(19)33(30(21)29)18-8-3-2-4-9-18/h2-17H,1H3.
What are the key properties of 28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene?
28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene has a molecular weight of 465.58 g/mol, XLogP of 8.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 28-methyl-9-phenyl-23-thia-1,9,28-triazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22(26),24-dodecaene is sourced from PubChem (CID 174285356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).