34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene

C44H25N5S — CID 122470973

IUPAC34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene
SMILESc1ccc2c(c1)nc1c3ccccc3n3c4ccccc4nc3c3c4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4ccc3n21
InChIInChI=1S/C44H25N5S/c1-6-16-33-28(12-1)41-37(47(33)26-21-24-40-30(25-26)27-11-3-10-20-39(27)50-40)22-23-38-42(41)44-46-32-15-5-8-18-35(32)48(44)34-17-7-2-13-29(34)43-45-31-14-4-9-19-36(31)49(38)43/h1-25H
InChIKeyPCKQLFATPAAIBK-UHFFFAOYSA-N
MW655.79 g/mol
LogP11.62
Rot. Bonds1

About 34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene

34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene (PubChem CID 122470973) has the molecular formula C44H25N5S and a molecular weight of 655.79 g/mol. Its IUPAC name is 34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene.

Molecular Properties

Compound Name34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene
PubChem CID122470973
Molecular FormulaC44H25N5S
Molecular Weight655.79 g/mol
Exact Mass655.18
IUPAC Name34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene
SMILESc1ccc2c(c1)nc1c3ccccc3n3c4ccccc4nc3c3c4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4ccc3n21
InChIInChI=1S/C44H25N5S/c1-6-16-33-28(12-1)41-37(47(33)26-21-24-40-30(25-26)27-11-3-10-20-39(27)50-40)22-23-38-42(41)44-46-32-15-5-8-18-35(32)48(44)34-17-7-2-13-29(34)43-45-31-14-4-9-19-36(31)49(38)43/h1-25H
InChIKeyPCKQLFATPAAIBK-UHFFFAOYSA-N
XLogP11.62
TPSA39.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.79
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene 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

10-phenyl-33-thia-10,15,22-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene
CID 140956749
10-phenyl-33-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,27,29,31,34-hexadecaene
CID 140956344
32-phenyl-4-thia-15,22,32-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),26,28,30,34-hexadecaene;32-phenyl-10-thia-15,22,32-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25(33),26,28,30,34-hexadecaene;33-phenyl-4-thia-15,22,33-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-10-thia-15,22,33-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene
CID 162012477
28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene
CID 140956783
10-phenyl-27-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene;10-phenyl-33-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,27,29,31,34-hexadecaene;14-phenyl-27-thia-2,9,14-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene
CID 159420328
17-dibenzothiophen-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaene
CID 122546169
10-phenyl-34-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.027,35.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,27(35),28,30,32-hexadecaene;27-phenyl-4-thia-15,22,27-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene;27-phenyl-10-thia-15,22,27-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,28,30,32,34-hexadecaene;32-phenyl-10-thia-15,22,32-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25(33),26,28,30,34-hexadecaene
CID 159293131
4-carbazol-9-yl-17-(8-carbazol-9-yldibenzothiophen-2-yl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
CID 122546124
14-dibenzothiophen-2-yl-25-phenyl-1,3,10,25-tetrazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.018,26.019,24]triaconta-2,4,6,8,10,12,14,16(30),17(29),18(26),19,21,23,27-tetradecaene
CID 129274547
17-phenyl-13-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7,9,11,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956688
4-phenyl-27-thia-4,15,22-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene
CID 140956527
(Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene
CID 142324670

Frequently Asked Questions

What is the IUPAC name of 34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene?
The IUPAC name of 34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene (CID 122470973) is 34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene.
What is the SMILES notation for 34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene?
The canonical SMILES for 34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene is c1ccc2c(c1)nc1c3ccccc3n3c4ccccc4nc3c3c4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4ccc3n21.
What is the InChIKey of 34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene?
The InChIKey is PCKQLFATPAAIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N5S/c1-6-16-33-28(12-1)41-37(47(33)26-21-24-40-30(25-26)27-11-3-10-20-39(27)50-40)22-23-38-42(41)44-46-32-15-5-8-18-35(32)48(44)34-17-7-2-13-29(34)43-45-31-14-4-9-19-36(31)49(38)43/h1-25H.
What are the key properties of 34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene?
34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene has a molecular weight of 655.79 g/mol, XLogP of 11.62, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 34-dibenzothiophen-2-yl-2,9,17,24,34-pentazanonacyclo[24.11.0.02,10.03,8.011,16.017,25.018,23.027,35.028,33]heptatriaconta-1(26),3,5,7,9,11,13,15,18,20,22,24,27(35),28,30,32,36-heptadecaene is sourced from PubChem (CID 122470973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).