21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

C35H18N2S3 — CID 138640281

IUPAC21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4c5c6cccnc6sc5c5c6ccccc6sc5c43)cccc12
InChIInChI=1S/C35H18N2S3/c1-4-14-24-21(10-1)28-29-23-13-8-18-36-35(23)40-33(29)30-22-11-3-6-17-27(22)39-34(30)31(28)37(24)25-15-7-12-20-19-9-2-5-16-26(19)38-32(20)25/h1-18H
InChIKeyATRIDQBZHNYCLC-UHFFFAOYSA-N
MW562.74 g/mol
LogP11.28
Rot. Bonds1

About 21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 138640281) has the molecular formula C35H18N2S3 and a molecular weight of 562.74 g/mol. Its IUPAC name is 21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Name21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
PubChem CID138640281
Molecular FormulaC35H18N2S3
Molecular Weight562.74 g/mol
Exact Mass562.06
IUPAC Name21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4c5c6cccnc6sc5c5c6ccccc6sc5c43)cccc12
InChIInChI=1S/C35H18N2S3/c1-4-14-24-21(10-1)28-29-23-13-8-18-36-35(23)40-33(29)30-22-11-3-6-17-27(22)39-34(30)31(28)37(24)25-15-7-12-20-19-9-2-5-16-26(19)38-32(20)25/h1-18H
InChIKeyATRIDQBZHNYCLC-UHFFFAOYSA-N
XLogP11.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene with MolForge

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Related Compounds

9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[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 138639291
21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 138640606
18-dibenzothiophen-2-yl-9,21-dithia-7,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,22,24,26-dodecaene;18-dibenzothiophen-4-yl-9,21-dithia-7,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,22,24,26-dodecaene;18-(3,5-diphenylphenyl)-9,21-dithia-7,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,22,24,26-dodecaene;18-(4-phenylphenyl)-9,21-dithia-7,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,22,24,26-dodecaene;18-triphenylen-2-yl-9,21-dithia-7,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,22,24,26-dodecaene
CID 158065253
3-dibenzothiophen-4-yl-24-phenyl-3,12,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 122524205
18-[4-(4-phenylphenyl)quinazolin-2-yl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene
CID 138640088
18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22(27),23,25-dodecaene
CID 138640089
18-(4-phenylquinazolin-2-yl)-9,27-dithia-7,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
CID 138640060
12-dibenzothiophen-1-yl-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359124
9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[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;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[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;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[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;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[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 157361179
21-triphenylen-2-yl-9,18-dithia-14,16,21-triazaheptacyclo[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 138640278
N-[3-dibenzothiophen-4-yl-14-[(Z)-prop-1-enyl]-12,23-dithia-3-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),13,17,19,21-decaen-13-yl]methanimine
CID 138639740
9-[4-(4-phenylphenyl)quinazolin-2-yl]-18,21-dithia-9,23-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(27),23,25-dodecaene
CID 138639881

Frequently Asked Questions

What is the IUPAC name of 21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of 21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (CID 138640281) is 21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for 21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for 21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is c1ccc2c(c1)sc1c(-n3c4ccccc4c4c5c6cccnc6sc5c5c6ccccc6sc5c43)cccc12.
What is the InChIKey of 21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is ATRIDQBZHNYCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18N2S3/c1-4-14-24-21(10-1)28-29-23-13-8-18-36-35(23)40-33(29)30-22-11-3-6-17-27(22)39-34(30)31(28)37(24)25-15-7-12-20-19-9-2-5-16-26(19)38-32(20)25/h1-18H.
What are the key properties of 21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 562.74 g/mol, XLogP of 11.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-dibenzothiophen-4-yl-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 138640281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).