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

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 Name: 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
• Molecular Formula: C₉₄H₅₄N₆S₄
• Molecular Weight: 1395.78 g/mol
• Exact Mass: 1394.33
• IUPAC Name: 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
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccc(-n5c6ccccc6c6cc7c(cc65)sc5c7ccc6c7ccccc7[nH]c65)c4)cc3)nc3c2sc2ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2c4cc(-c3ccc4c(c3)sc3ccccc34)c3c4ccccc4[nH]c23)cc1
• InChI: 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
• InChIKey: SYCXYWYJWRATHO-UHFFFAOYSA-N
• XLogP: 27.77
• TPSA: 67.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1395.78
LogP ≤ 5	27.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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).

Sources

• PubChem CID 160970007 — identifiers, structure, computed properties (public domain)

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