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

C91H56N4O2S2 — CID 157322275

IUPAC14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6cnc7c(n6)oc6ccc8ccccc8c67)c5)cccc34)cc21.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5cccc(-c6cnc7c(n6)oc6ccc8ccccc8c67)c5)c4)cccc23)cc1
InChIInChI=1S/C47H30N2OS.C44H26N2OS/c1-47(2)38-19-6-5-14-34(38)35-22-20-29(25-39(35)47)33-16-9-18-37-36-17-8-15-32(44(36)51-45(33)37)28-11-7-12-30(24-28)40-26-48-43-42-31-13-4-3-10-27(31)21-23-41(42)50-46(43)49-40;1-2-10-27(11-3-1)34-18-8-20-36-37-21-9-19-35(43(37)48-42(34)36)31-15-6-13-29(24-31)30-14-7-16-32(25-30)38-26-45-41-40-33-17-5-4-12-28(33)22-23-39(40)47-44(41)46-38/h3-26H,1-2H3;1-26H
InChIKeyBEHQMDRAIBFRDE-UHFFFAOYSA-N
MW1301.61 g/mol
LogP25.77
Rot. Bonds7

About 14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]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-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]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 157322275) has the molecular formula C91H56N4O2S2 and a molecular weight of 1301.61 g/mol. Its IUPAC name is 14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]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 Name14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]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 CID157322275
Molecular FormulaC91H56N4O2S2
Molecular Weight1301.61 g/mol
Exact Mass1300.38
IUPAC Name14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6cnc7c(n6)oc6ccc8ccccc8c67)c5)cccc34)cc21.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5cccc(-c6cnc7c(n6)oc6ccc8ccccc8c67)c5)c4)cccc23)cc1
InChIInChI=1S/C47H30N2OS.C44H26N2OS/c1-47(2)38-19-6-5-14-34(38)35-22-20-29(25-39(35)47)33-16-9-18-37-36-17-8-15-32(44(36)51-45(33)37)28-11-7-12-30(24-28)40-26-48-43-42-31-13-4-3-10-27(31)21-23-41(42)50-46(43)49-40;1-2-10-27(11-3-1)34-18-8-20-36-37-21-9-19-35(43(37)48-42(34)36)31-15-6-13-29(24-31)30-14-7-16-32(25-30)38-26-45-41-40-33-17-5-4-12-28(33)22-23-39(40)47-44(41)46-38/h3-26H,1-2H3;1-26H
InChIKeyBEHQMDRAIBFRDE-UHFFFAOYSA-N
XLogP25.77
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001301.61
LogP ≤ 525.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]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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Related Compounds

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CID 153457782
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17-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;17-[3-(3-phenanthren-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene
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14-(3-chlorophenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 137442425
17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene
CID 162489714

Frequently Asked Questions

What is the IUPAC name of 14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]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 14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]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 157322275) is 14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]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 14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]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 14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]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 CC1(C)c2ccccc2-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6cnc7c(n6)oc6ccc8ccccc8c67)c5)cccc34)cc21.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5cccc(-c6cnc7c(n6)oc6ccc8ccccc8c67)c5)c4)cccc23)cc1.
What is the InChIKey of 14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]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 BEHQMDRAIBFRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2OS.C44H26N2OS/c1-47(2)38-19-6-5-14-34(38)35-22-20-29(25-39(35)47)33-16-9-18-37-36-17-8-15-32(44(36)51-45(33)37)28-11-7-12-30(24-28)40-26-48-43-42-31-13-4-3-10-27(31)21-23-41(42)50-46(43)49-40;1-2-10-27(11-3-1)34-18-8-20-36-37-21-9-19-35(43(37)48-42(34)36)31-15-6-13-29(24-31)30-14-7-16-32(25-30)38-26-45-41-40-33-17-5-4-12-28(33)22-23-39(40)47-44(41)46-38/h3-26H,1-2H3;1-26H.
What are the key properties of 14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]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-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]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 1301.61 g/mol, XLogP of 25.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]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-(6-phenyldibenzothiophen-4-yl)phenyl]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 157322275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).