18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene

C46H25N3S2 — CID 126718205

IUPAC18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2nc(-n3c4cc5ccccc5cc4c4cc5c(ccc6c7ccccc7sc56)cc43)c3c(n2)sc2ccc4ccccc4c23)cc1
InChIInChI=1S/C46H25N3S2/c1-2-11-27(12-3-1)44-47-45(42-41-31-15-7-6-10-26(31)19-21-40(41)51-46(42)48-44)49-37-23-29-14-5-4-13-28(29)22-35(37)36-25-34-30(24-38(36)49)18-20-33-32-16-8-9-17-39(32)50-43(33)34/h1-25H
InChIKeyCWVSTCISBDLDDD-UHFFFAOYSA-N
MW683.86 g/mol
LogP13.44
Rot. Bonds2

About 18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene

18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene (PubChem CID 126718205) has the molecular formula C46H25N3S2 and a molecular weight of 683.86 g/mol. Its IUPAC name is 18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene
PubChem CID126718205
Molecular FormulaC46H25N3S2
Molecular Weight683.86 g/mol
Exact Mass683.15
IUPAC Name18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2nc(-n3c4cc5ccccc5cc4c4cc5c(ccc6c7ccccc7sc56)cc43)c3c(n2)sc2ccc4ccccc4c23)cc1
InChIInChI=1S/C46H25N3S2/c1-2-11-27(12-3-1)44-47-45(42-41-31-15-7-6-10-26(31)19-21-40(41)51-46(42)48-44)49-37-23-29-14-5-4-13-28(29)22-35(37)36-25-34-30(24-38(36)49)18-20-33-32-16-8-9-17-39(32)50-43(33)34/h1-25H
InChIKeyCWVSTCISBDLDDD-UHFFFAOYSA-N
XLogP13.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.86
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

22-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-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 126621781
22-(15-naphtho[2,1-b][1]benzofuran-10-yl-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-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 126621770
14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaene
CID 134224853
16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 122466032
12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 166916090
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphtho[2,1-b][1]benzothiol-11-ylphenyl]benzo[b]carbazole
CID 155474916
12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 162703698
5-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-naphtho[1,2-b][1]benzothiol-7-ylphenyl]benzo[b]carbazole
CID 155474842
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,24-dithia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 118301265
5-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-9-yl]benzo[b]carbazole
CID 163791051
5-[3-[4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole
CID 155034988
7,18-diphenyl-22-(16-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-14-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16(21),17,19-undecaene;4-(6-phenylnaphthalen-2-yl)-2-(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-undecaen-22-yl)-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-[4-(3-thia-30-azaoctacyclo[15.15.0.02,14.04,13.05,10.019,31.020,29.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,17,19(31),20(29),21,23,25,27-pentadecaen-30-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 158070718

Frequently Asked Questions

What is the IUPAC name of 18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene?
The IUPAC name of 18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene (CID 126718205) is 18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene.
What is the SMILES notation for 18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene?
The canonical SMILES for 18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene is c1ccc(-c2nc(-n3c4cc5ccccc5cc4c4cc5c(ccc6c7ccccc7sc56)cc43)c3c(n2)sc2ccc4ccccc4c23)cc1.
What is the InChIKey of 18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene?
The InChIKey is CWVSTCISBDLDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25N3S2/c1-2-11-27(12-3-1)44-47-45(42-41-31-15-7-6-10-26(31)19-21-40(41)51-46(42)48-44)49-37-23-29-14-5-4-13-28(29)22-35(37)36-25-34-30(24-38(36)49)18-20-33-32-16-8-9-17-39(32)50-43(33)34/h1-25H.
What are the key properties of 18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene?
18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene has a molecular weight of 683.86 g/mol, XLogP of 13.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene is sourced from PubChem (CID 126718205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).