7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene

C132H76N6O3S3 — CID 163664878

IUPAC7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene
SMILESc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3nc4c(nc3c2)oc2c3ccccc3ccc42)c1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3nc4c(nc3c2)oc2cc3ccccc3cc24)c1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5cccc(-c6ccc7nc8c(nc7c6)oc6cc7ccccc7cc68)c5)c4)cccc23)cc1
InChIInChI=1S/C48H28N2OS.2C42H24N2OS/c1-2-10-29(11-3-1)37-18-8-20-39-40-21-9-19-38(47(40)52-46(37)39)36-17-7-16-32(25-36)30-14-6-15-31(24-30)35-22-23-42-43(27-35)50-48-45(49-42)41-26-33-12-4-5-13-34(33)28-44(41)51-48;1-2-13-31-25(8-1)18-20-35-39-42(45-40(31)35)44-37-24-29(19-21-36(37)43-39)27-10-5-9-26(22-27)28-11-6-12-30(23-28)32-15-7-16-34-33-14-3-4-17-38(33)46-41(32)34;1-2-9-29-24-38-35(22-28(29)8-1)40-42(45-38)44-37-23-30(18-19-36(37)43-40)26-11-5-10-25(20-26)27-12-6-13-31(21-27)32-15-7-16-34-33-14-3-4-17-39(33)46-41(32)34/h1-28H;2*1-24H
InChIKeyIXMPEUBMNDYVME-UHFFFAOYSA-N
MW1890.30 g/mol
LogP37.82
Rot. Bonds10

About 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene

7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene (PubChem CID 163664878) has the molecular formula C132H76N6O3S3 and a molecular weight of 1890.30 g/mol. Its IUPAC name is 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene.

Molecular Properties

Compound Name7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene
PubChem CID163664878
Molecular FormulaC132H76N6O3S3
Molecular Weight1890.30 g/mol
Exact Mass1888.51
IUPAC Name7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene
SMILESc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3nc4c(nc3c2)oc2c3ccccc3ccc42)c1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3nc4c(nc3c2)oc2cc3ccccc3cc24)c1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5cccc(-c6ccc7nc8c(nc7c6)oc6cc7ccccc7cc68)c5)c4)cccc23)cc1
InChIInChI=1S/C48H28N2OS.2C42H24N2OS/c1-2-10-29(11-3-1)37-18-8-20-39-40-21-9-19-38(47(40)52-46(37)39)36-17-7-16-32(25-36)30-14-6-15-31(24-30)35-22-23-42-43(27-35)50-48-45(49-42)41-26-33-12-4-5-13-34(33)28-44(41)51-48;1-2-13-31-25(8-1)18-20-35-39-42(45-40(31)35)44-37-24-29(19-21-36(37)43-39)27-10-5-9-26(22-27)28-11-6-12-30(23-28)32-15-7-16-34-33-14-3-4-17-38(33)46-41(32)34;1-2-9-29-24-38-35(22-28(29)8-1)40-42(45-38)44-37-23-30(18-19-36(37)43-40)26-11-5-10-25(20-26)27-12-6-13-31(21-27)32-15-7-16-34-33-14-3-4-17-39(33)46-41(32)34/h1-28H;2*1-24H
InChIKeyIXMPEUBMNDYVME-UHFFFAOYSA-N
XLogP37.82
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001890.30
LogP ≤ 537.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene?
The IUPAC name of 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene (CID 163664878) is 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene.
What is the SMILES notation for 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene?
The canonical SMILES for 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene is c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3nc4c(nc3c2)oc2c3ccccc3ccc42)c1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3nc4c(nc3c2)oc2cc3ccccc3cc24)c1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5cccc(-c6ccc7nc8c(nc7c6)oc6cc7ccccc7cc68)c5)c4)cccc23)cc1.
What is the InChIKey of 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene?
The InChIKey is IXMPEUBMNDYVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2OS.2C42H24N2OS/c1-2-10-29(11-3-1)37-18-8-20-39-40-21-9-19-38(47(40)52-46(37)39)36-17-7-16-32(25-36)30-14-6-15-31(24-30)35-22-23-42-43(27-35)50-48-45(49-42)41-26-33-12-4-5-13-34(33)28-44(41)51-48;1-2-13-31-25(8-1)18-20-35-39-42(45-40(31)35)44-37-24-29(19-21-36(37)43-39)27-10-5-9-26(22-27)28-11-6-12-30(23-28)32-15-7-16-34-33-14-3-4-17-38(33)46-41(32)34;1-2-9-29-24-38-35(22-28(29)8-1)40-42(45-38)44-37-23-30(18-19-36(37)43-40)26-11-5-10-25(20-26)27-12-6-13-31(21-27)32-15-7-16-34-33-14-3-4-17-39(33)46-41(32)34/h1-28H;2*1-24H.
What are the key properties of 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene?
7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene has a molecular weight of 1890.30 g/mol, XLogP of 37.82, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,10,14,16,18,20-decaene;7-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene;7-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-12-oxa-3,10-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,13,15,17,19-decaene is sourced from PubChem (CID 163664878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).