9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C127H82N6O3S3 — CID 159506604

IUPAC9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCc1cc2ccccc2c2c1oc1nc(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)cnc12.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c(n2)oc2c(C4CCCCC4)cc4ccccc4c23)c1.c1ccc(-c2cc3oc4nc(-c5cccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)c5)cnc4c3c3ccccc23)cc1
InChIInChI=1S/C44H26N2OS.C44H32N2OS.C39H24N2OS/c1-2-11-27(12-3-1)37-25-39-41(35-19-5-4-17-33(35)37)42-44(47-39)46-38(26-45-42)31-16-9-14-29(24-31)28-13-8-15-30(23-28)32-20-10-21-36-34-18-6-7-22-40(34)48-43(32)36;1-2-11-27(12-3-1)37-25-31-13-4-5-18-33(31)40-41-44(47-42(37)40)46-38(26-45-41)32-17-9-15-29(24-32)28-14-8-16-30(23-28)34-20-10-21-36-35-19-6-7-22-39(35)48-43(34)36;1-23-19-26-9-2-3-14-29(26)35-36-39(42-37(23)35)41-33(22-40-36)28-13-7-11-25(21-28)24-10-6-12-27(20-24)30-16-8-17-32-31-15-4-5-18-34(31)43-38(30)32/h1-26H;4-10,13-27H,1-3,11-12H2;2-22H,1H3
InChIKeyMABJPIRZKXWYMZ-UHFFFAOYSA-N
MW1836.29 g/mol
LogP36.72
Rot. Bonds11

About 9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 159506604) has the molecular formula C127H82N6O3S3 and a molecular weight of 1836.29 g/mol. Its IUPAC name is 9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

Compound Name9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
PubChem CID159506604
Molecular FormulaC127H82N6O3S3
Molecular Weight1836.29 g/mol
Exact Mass1834.56
IUPAC Name9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCc1cc2ccccc2c2c1oc1nc(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)cnc12.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c(n2)oc2c(C4CCCCC4)cc4ccccc4c23)c1.c1ccc(-c2cc3oc4nc(-c5cccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)c5)cnc4c3c3ccccc23)cc1
InChIInChI=1S/C44H26N2OS.C44H32N2OS.C39H24N2OS/c1-2-11-27(12-3-1)37-25-39-41(35-19-5-4-17-33(35)37)42-44(47-39)46-38(26-45-42)31-16-9-14-29(24-31)28-13-8-15-30(23-28)32-20-10-21-36-34-18-6-7-22-40(34)48-43(32)36;1-2-11-27(12-3-1)37-25-31-13-4-5-18-33(31)40-41-44(47-42(37)40)46-38(26-45-41)32-17-9-15-29(24-32)28-14-8-16-30(23-28)34-20-10-21-36-35-19-6-7-22-39(35)48-43(34)36;1-23-19-26-9-2-3-14-29(26)35-36-39(42-37(23)35)41-33(22-40-36)28-13-7-11-25(21-28)24-10-6-12-27(20-24)30-16-8-17-32-31-15-4-5-18-34(31)43-38(30)32/h1-26H;4-10,13-27H,1-3,11-12H2;2-22H,1H3
InChIKeyMABJPIRZKXWYMZ-UHFFFAOYSA-N
XLogP36.72
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001836.29
LogP ≤ 536.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The IUPAC name of 9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 159506604) is 9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.
What is the SMILES notation for 9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The canonical SMILES for 9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is Cc1cc2ccccc2c2c1oc1nc(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)cnc12.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c(n2)oc2c(C4CCCCC4)cc4ccccc4c23)c1.c1ccc(-c2cc3oc4nc(-c5cccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)c5)cnc4c3c3ccccc23)cc1.
What is the InChIKey of 9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The InChIKey is MABJPIRZKXWYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2OS.C44H32N2OS.C39H24N2OS/c1-2-11-27(12-3-1)37-25-39-41(35-19-5-4-17-33(35)37)42-44(47-39)46-38(26-45-42)31-16-9-14-29(24-31)28-13-8-15-30(23-28)32-20-10-21-36-34-18-6-7-22-40(34)48-43(32)36;1-2-11-27(12-3-1)37-25-31-13-4-5-18-33(31)40-41-44(47-42(37)40)46-38(26-45-41)32-17-9-15-29(24-32)28-14-8-16-30(23-28)34-20-10-21-36-35-19-6-7-22-39(35)48-43(34)36;1-23-19-26-9-2-3-14-29(26)35-36-39(42-37(23)35)41-33(22-40-36)28-13-7-11-25(21-28)24-10-6-12-27(20-24)30-16-8-17-32-31-15-4-5-18-34(31)43-38(30)32/h1-26H;4-10,13-27H,1-3,11-12H2;2-22H,1H3.
What are the key properties of 9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 1836.29 g/mol, XLogP of 36.72, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-methyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 159506604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).