4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene

C45H29NOS — CID 118892112

IUPAC4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
SMILESCC1(C)c2ccc3c4ccccc4n(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)c3c2-c2ccc3c(oc4ccccc43)c21
InChIInChI=1S/C45H29NOS/c1-45(2)36-25-24-32-29-10-3-6-15-37(29)46(42(32)40(36)35-23-22-33-30-11-4-7-16-38(30)47-43(33)41(35)45)27-20-18-26(19-21-27)28-13-9-14-34-31-12-5-8-17-39(31)48-44(28)34/h3-25H,1-2H3
InChIKeyUEVBTUJBCNYHAW-UHFFFAOYSA-N
MW631.80 g/mol
LogP13.02
Rot. Bonds2

About 4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene

4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene (PubChem CID 118892112) has the molecular formula C45H29NOS and a molecular weight of 631.80 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene.

Molecular Properties

Compound Name4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
PubChem CID118892112
Molecular FormulaC45H29NOS
Molecular Weight631.80 g/mol
Exact Mass631.20
IUPAC Name4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
SMILESCC1(C)c2ccc3c4ccccc4n(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)c3c2-c2ccc3c(oc4ccccc43)c21
InChIInChI=1S/C45H29NOS/c1-45(2)36-25-24-32-29-10-3-6-15-37(29)46(42(32)40(36)35-23-22-33-30-11-4-7-16-38(30)47-43(33)41(35)45)27-20-18-26(19-21-27)28-13-9-14-34-31-12-5-8-17-39(31)48-44(28)34/h3-25H,1-2H3
InChIKeyUEVBTUJBCNYHAW-UHFFFAOYSA-N
XLogP13.02
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene with MolForge

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Related Compounds

9-(4-dibenzofuran-4-ylphenyl)-3-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
CID 118099189
12-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[1,2-a]carbazole;12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[1,2-a]carbazole
CID 164993637
12-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 163773711
3,6-di(dibenzofuran-4-yl)-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
CID 118098976
11-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 90225215
15-(4-dibenzofuran-4-ylphenyl)-9-thia-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-dibenzofuran-4-yl-9-thia-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-(4-dibenzothiophen-4-ylphenyl)-9-thia-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-dibenzothiophen-4-yl-9-thia-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 159961314
2-dibenzofuran-4-yl-7-(4-dibenzothiophen-4-ylphenyl)-5-phenylindolo[2,3-b]carbazole
CID 126579968
21-(7-dibenzothiophen-4-yldibenzofuran-4-yl)-9,9-dimethyl-18-oxa-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9,9-dimethyl-21-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-18-oxa-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9,9-dimethyl-21-phenyl-25-(9-phenylcarbazol-3-yl)-18-oxa-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 159639946
3-dibenzofuran-2-yl-9-[4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-9-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)phenyl]carbazole
CID 158048985
5-[3-(4-dibenzofuran-4-ylphenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole;5-(3-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-3-phenylindeno[2,1-b]carbazole;5-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-3-phenylindeno[2,1-b]carbazole
CID 159212687
9-(3-dibenzofuran-4-ylphenyl)-2-triphenylen-2-ylcarbazole;9-(3-dibenzothiophen-2-ylphenyl)-2-triphenylen-2-ylcarbazole;9-(3-dibenzothiophen-4-ylphenyl)-2-triphenylen-2-ylcarbazole;9-(4-dibenzothiophen-4-ylphenyl)-2-triphenylen-2-ylcarbazole;9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-triphenylen-2-ylcarbazole;9-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-triphenylen-2-ylcarbazole
CID 159453257
11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[2,1-a]carbazole;12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[2,3-a]carbazole;11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12,12-dimethylindeno[2,1-a]carbazole
CID 161394773

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene?
The IUPAC name of 4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene (CID 118892112) is 4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene.
What is the SMILES notation for 4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene?
The canonical SMILES for 4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene is CC1(C)c2ccc3c4ccccc4n(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)c3c2-c2ccc3c(oc4ccccc43)c21.
What is the InChIKey of 4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene?
The InChIKey is UEVBTUJBCNYHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29NOS/c1-45(2)36-25-24-32-29-10-3-6-15-37(29)46(42(32)40(36)35-23-22-33-30-11-4-7-16-38(30)47-43(33)41(35)45)27-20-18-26(19-21-27)28-13-9-14-34-31-12-5-8-17-39(31)48-44(28)34/h3-25H,1-2H3.
What are the key properties of 4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene?
4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene has a molecular weight of 631.80 g/mol, XLogP of 13.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 118892112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).