17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene

C39H23NS — CID 134428652

IUPAC17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene
SMILESc1ccc2c(c1)-c1ccccc1-c1ccc3ncccc3c1-c1cc(-c3cccc4c3sc3ccccc34)ccc1-2
InChIInChI=1S/C39H23NS/c1-2-11-28-26(9-1)27-10-3-4-12-29(27)32-20-21-36-34(16-8-22-40-36)38(32)35-23-24(18-19-30(28)35)25-14-7-15-33-31-13-5-6-17-37(31)41-39(25)33/h1-23H/b27-26-,30-28-,32-29-,38-35+
InChIKeyODVCBVCIKHDHFS-MITWAEFPSA-N
MW537.69 g/mol
LogP11.25
Rot. Bonds1

About 17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene

17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene (PubChem CID 134428652) has the molecular formula C39H23NS and a molecular weight of 537.69 g/mol. Its IUPAC name is 17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene.

Molecular Properties

Compound Name17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene
PubChem CID134428652
Molecular FormulaC39H23NS
Molecular Weight537.69 g/mol
Exact Mass537.16
IUPAC Name17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene
SMILESc1ccc2c(c1)-c1ccccc1-c1ccc3ncccc3c1-c1cc(-c3cccc4c3sc3ccccc34)ccc1-2
InChIInChI=1S/C39H23NS/c1-2-11-28-26(9-1)27-10-3-4-12-29(27)32-20-21-36-34(16-8-22-40-36)38(32)35-23-24(18-19-30(28)35)25-14-7-15-33-31-13-5-6-17-37(31)41-39(25)33/h1-23H/b27-26-,30-28-,32-29-,38-35+
InChIKeyODVCBVCIKHDHFS-MITWAEFPSA-N
XLogP11.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene with MolForge

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Related Compounds

11-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21(26),22,24,27-tetradecaene
CID 134428661
3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene
CID 134428664
4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene
CID 137294981
6-dibenzothiophen-4-yl-22,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene;9-dibenzothiophen-4-yl-22,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaene;10-dibenzothiophen-4-yl-22,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaene;11-dibenzothiophen-4-yl-22,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaene;12-dibenzothiophen-4-yl-22,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22,24,26-tetradecaene
CID 160799463
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
11-dibenzothiophen-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27-tetradecaene;12-dibenzothiophen-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27-tetradecaene;15-dibenzothiophen-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27-tetradecaene;16-dibenzothiophen-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene
CID 159788851
12-dibenzothiophen-4-yl-22,25-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27-tetradecaene
CID 137294930
17-dibenzofuran-4-yl-23-azahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene;18-dibenzofuran-4-yl-23-azahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene;26-dibenzofuran-4-yl-23-azahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene;3-dibenzothiophen-4-yl-23-azahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21,23,25,27-tetradecaene
CID 162225024
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 134428777
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
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CID 88858379

Frequently Asked Questions

What is the IUPAC name of 17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene?
The IUPAC name of 17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene (CID 134428652) is 17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene.
What is the SMILES notation for 17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene?
The canonical SMILES for 17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene is c1ccc2c(c1)-c1ccccc1-c1ccc3ncccc3c1-c1cc(-c3cccc4c3sc3ccccc34)ccc1-2.
What is the InChIKey of 17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene?
The InChIKey is ODVCBVCIKHDHFS-MITWAEFPSA-N. The full InChI is InChI=1S/C39H23NS/c1-2-11-28-26(9-1)27-10-3-4-12-29(27)32-20-21-36-34(16-8-22-40-36)38(32)35-23-24(18-19-30(28)35)25-14-7-15-33-31-13-5-6-17-37(31)41-39(25)33/h1-23H/b27-26-,30-28-,32-29-,38-35+.
What are the key properties of 17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene?
17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene has a molecular weight of 537.69 g/mol, XLogP of 11.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27-tetradecaene is sourced from PubChem (CID 134428652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).