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

C30H17N3S — CID 174282940

IUPAC9-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
SMILESc1ccc(-n2c3ccccc3c3c2c2cccc4[nH]c5ccc6c7ccsc7n3c6c5c42)cc1
InChIInChI=1S/C30H17N3S/c1-2-7-17(8-3-1)32-24-12-5-4-9-20(24)28-29(32)21-10-6-11-22-25(21)26-23(31-22)14-13-18-19-15-16-34-30(19)33(28)27(18)26/h1-16,31H
InChIKeyJIABJLLBWOIJGQ-UHFFFAOYSA-N
MW451.55 g/mol
LogP8.48
Rot. Bonds1

About 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

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 (PubChem CID 174282940) has the molecular formula C30H17N3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID174282940
Molecular FormulaC30H17N3S
Molecular Weight451.55 g/mol
Exact Mass451.11
IUPAC Name9-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
SMILESc1ccc(-n2c3ccccc3c3c2c2cccc4[nH]c5ccc6c7ccsc7n3c6c5c42)cc1
InChIInChI=1S/C30H17N3S/c1-2-7-17(8-3-1)32-24-12-5-4-9-20(24)28-29(32)21-10-6-11-22-25(21)26-23(31-22)14-13-18-19-15-16-34-30(19)33(28)27(18)26/h1-16,31H
InChIKeyJIABJLLBWOIJGQ-UHFFFAOYSA-N
XLogP8.48
TPSA25.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

3,3-dimethyl-25-thia-1,28-diaza-3-silaoctacyclo[13.11.1.114,17.02,10.04,9.011,27.016,21.022,26]octacosa-2(10),4,6,8,11(27),12,14,16(21),17,19,22(26),23-dodecaene
CID 174283204
15-phenyl-25-thia-15,17,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.09,14.018,26.019,24.027,31]dotriaconta-1(30),2(7),3,5,8(16),9,11,13,18(26),19,21,23,27(31),28-tetradecaene
CID 174285476
14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene
CID 163298334
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
4,19-diphenyl-4,15,19-triazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 139504777
9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118509099
26-phenyl-10,15,22,26-tetrazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25(33),27,29,31,34-hexadecaene
CID 166802547
12,15-diphenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 130452310
4-phenyl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene
CID 163748351
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
1-(9H-carbazol-3-yl)-9-phenylcarbazole
CID 59307184
3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene
CID 155069259

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3c2c2cccc4[nH]c5ccc6c7ccsc7n3c6c5c42)cc1.
What is the InChIKey of 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?
The InChIKey is JIABJLLBWOIJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N3S/c1-2-7-17(8-3-1)32-24-12-5-4-9-20(24)28-29(32)21-10-6-11-22-25(21)26-23(31-22)14-13-18-19-15-16-34-30(19)33(28)27(18)26/h1-16,31H.
What are the key properties of 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?
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 has a molecular weight of 451.55 g/mol, XLogP of 8.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174282940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).