26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene

C94H54N6S4 — CID 160970007

IUPAC26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc(-n5c6ccccc6c6cc7c(cc65)sc5c7ccc6c7ccccc7[nH]c65)c4)cc3)nc3c2sc2ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2c4cc(-c3ccc4c(c3)sc3ccccc34)c3c4ccccc4[nH]c23)cc1
InChIInChI=1S/C52H30N4S2.C42H24N2S2/c1-2-11-31(12-3-1)47-51-49(39-17-6-9-20-45(39)57-51)55-52(54-47)32-23-21-30(22-24-32)33-13-10-14-34(27-33)56-43-19-8-5-16-36(43)40-28-41-38-26-25-37-35-15-4-7-18-42(35)53-48(37)50(38)58-46(41)29-44(40)56;1-2-10-25(11-3-1)44-35-16-8-5-12-26(35)31-22-32-33-21-30(24-18-19-28-27-13-6-9-17-37(27)45-38(28)20-24)40-29-14-4-7-15-34(29)43-41(40)42(33)46-39(32)23-36(31)44/h1-29,53H;1-23,43H
InChIKeySYCXYWYJWRATHO-UHFFFAOYSA-N
MW1395.78 g/mol
LogP27.77
Rot. Bonds6

About 26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene

26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene (PubChem CID 160970007) has the molecular formula C94H54N6S4 and a molecular weight of 1395.78 g/mol. Its IUPAC name is 26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene.

Molecular Properties

Compound Name26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
PubChem CID160970007
Molecular FormulaC94H54N6S4
Molecular Weight1395.78 g/mol
Exact Mass1394.33
IUPAC Name26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc(-n5c6ccccc6c6cc7c(cc65)sc5c7ccc6c7ccccc7[nH]c65)c4)cc3)nc3c2sc2ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2c4cc(-c3ccc4c(c3)sc3ccccc34)c3c4ccccc4[nH]c23)cc1
InChIInChI=1S/C52H30N4S2.C42H24N2S2/c1-2-11-31(12-3-1)47-51-49(39-17-6-9-20-45(39)57-51)55-52(54-47)32-23-21-30(22-24-32)33-13-10-14-34(27-33)56-43-19-8-5-16-36(43)40-28-41-38-26-25-37-35-15-4-7-18-42(35)53-48(37)50(38)58-46(41)29-44(40)56;1-2-10-25(11-3-1)44-35-16-8-5-12-26(35)31-22-32-33-21-30(24-18-19-28-27-13-6-9-17-37(27)45-38(28)20-24)40-29-14-4-7-15-34(29)43-41(40)42(33)46-39(32)23-36(31)44/h1-29,53H;1-23,43H
InChIKeySYCXYWYJWRATHO-UHFFFAOYSA-N
XLogP27.77
TPSA67.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001395.78
LogP ≤ 527.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene with MolForge

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Related Compounds

11-[3-[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 130398152
4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158207930
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519398
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163953353
12-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-a]carbazole;12-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-a]carbazole;7-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole
CID 165101586
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163783705
4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978643
18-phenyl-11-[3-[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 130397981
2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159691054
2-(3-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 144884626

Frequently Asked Questions

What is the IUPAC name of 26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
The IUPAC name of 26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene (CID 160970007) is 26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene.
What is the SMILES notation for 26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
The canonical SMILES for 26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene is c1ccc(-c2nc(-c3ccc(-c4cccc(-n5c6ccccc6c6cc7c(cc65)sc5c7ccc6c7ccccc7[nH]c65)c4)cc3)nc3c2sc2ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2c4cc(-c3ccc4c(c3)sc3ccccc34)c3c4ccccc4[nH]c23)cc1.
What is the InChIKey of 26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
The InChIKey is SYCXYWYJWRATHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4S2.C42H24N2S2/c1-2-11-31(12-3-1)47-51-49(39-17-6-9-20-45(39)57-51)55-52(54-47)32-23-21-30(22-24-32)33-13-10-14-34(27-33)56-43-19-8-5-16-36(43)40-28-41-38-26-25-37-35-15-4-7-18-42(35)53-48(37)50(38)58-46(41)29-44(40)56;1-2-10-25(11-3-1)44-35-16-8-5-12-26(35)31-22-32-33-21-30(24-18-19-28-27-13-6-9-17-37(27)45-38(28)20-24)40-29-14-4-7-15-34(29)43-41(40)42(33)46-39(32)23-36(31)44/h1-29,53H;1-23,43H.
What are the key properties of 26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene has a molecular weight of 1395.78 g/mol, XLogP of 27.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 26-dibenzothiophen-3-yl-11-phenyl-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,19,21,23,25-dodecaene;11-[3-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 160970007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).