9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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

C39H25NOS — CID 118634732

IUPAC9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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
SMILESCC1(C)c2ccccc2-c2c1c1oc3ccccc3c1c1c2c2ccccc2n1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C39H25NOS/c1-39(2)28-15-7-3-12-24(28)33-34-25-13-4-8-16-29(25)40(22-19-20-32-27(21-22)23-11-6-10-18-31(23)42-32)37(34)35-26-14-5-9-17-30(26)41-38(35)36(33)39/h3-21H,1-2H3
InChIKeyDGEPAESZQRUNJC-UHFFFAOYSA-N
MW555.70 g/mol
LogP11.36
Rot. Bonds1

About 9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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 (PubChem CID 118634732) has the molecular formula C39H25NOS and a molecular weight of 555.70 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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.

Molecular Properties

Compound Name9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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
PubChem CID118634732
Molecular FormulaC39H25NOS
Molecular Weight555.70 g/mol
Exact Mass555.17
IUPAC Name9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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
SMILESCC1(C)c2ccccc2-c2c1c1oc3ccccc3c1c1c2c2ccccc2n1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C39H25NOS/c1-39(2)28-15-7-3-12-24(28)33-34-25-13-4-8-16-29(25)40(22-19-20-32-27(21-22)23-11-6-10-18-31(23)42-32)37(34)35-26-14-5-9-17-30(26)41-38(35)36(33)39/h3-21H,1-2H3
InChIKeyDGEPAESZQRUNJC-UHFFFAOYSA-N
XLogP11.36
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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 with MolForge

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Related Compounds

21,21-dimethyl-9-pyridin-3-yl-18-oxa-9-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
CID 118634714
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-18-oxa-9-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
CID 118634723
9-(9,9-dimethylfluoren-2-yl)-21-phenyl-18-oxa-9,21-diazaheptacyclo[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
CID 118635053
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
7-[(9-dibenzofuran-4-yl-14-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)methyl]-9-dibenzothiophen-2-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 155257230
21-dibenzofuran-2-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;21-dibenzothiophen-2-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;4-[4-[4-(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-dodecaen-21-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;9,9-dimethyl-21-(4-phenylphenyl)-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-[4-(4-phenylquinazolin-2-yl)phenyl]-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
CID 158440708
3-(21,21-dimethyl-18-oxa-9-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-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one
CID 154967614
9-dibenzothiophen-2-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;12-dibenzothiophen-2-yl-7,7-dimethylindeno[1,2-a]carbazole;5-dibenzothiophen-2-yl-12,12-dimethylindeno[1,2-c]carbazole
CID 157181487
9-(9,9-dimethylfluoren-3-yl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118502798
21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-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
CID 118635589
21-fluoranthen-3-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
CID 118634892
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-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
CID 118635236

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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?
The IUPAC name of 9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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 (CID 118634732) is 9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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.
What is the SMILES notation for 9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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?
The canonical SMILES for 9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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 is CC1(C)c2ccccc2-c2c1c1oc3ccccc3c1c1c2c2ccccc2n1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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?
The InChIKey is DGEPAESZQRUNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25NOS/c1-39(2)28-15-7-3-12-24(28)33-34-25-13-4-8-16-29(25)40(22-19-20-32-27(21-22)23-11-6-10-18-31(23)42-32)37(34)35-26-14-5-9-17-30(26)41-38(35)36(33)39/h3-21H,1-2H3.
What are the key properties of 9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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 has a molecular weight of 555.70 g/mol, XLogP of 11.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-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 is sourced from PubChem (CID 118634732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).