21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene

C32H18N2S2 — CID 147426506

IUPAC21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene
SMILESc1ccc2c(c1)-c1cc(-c3cccc4c3sc3ccccc34)ccc1-c1sccc1-c1cncnc1-2
InChIInChI=1S/C32H18N2S2/c1-2-8-23-21(6-1)27-16-19(20-9-5-10-24-22-7-3-4-11-29(22)36-32(20)24)12-13-25(27)31-26(14-15-35-31)28-17-33-18-34-30(23)28/h1-18H/b27-21-,28-26-,30-23+,31-25+
InChIKeyDTMODUGKVJLQQX-LYSHJFKOSA-N
MW494.64 g/mol
LogP9.55
Rot. Bonds1

About 21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene

21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene (PubChem CID 147426506) has the molecular formula C32H18N2S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene.

Molecular Properties

Compound Name21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene
PubChem CID147426506
Molecular FormulaC32H18N2S2
Molecular Weight494.64 g/mol
Exact Mass494.09
IUPAC Name21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene
SMILESc1ccc2c(c1)-c1cc(-c3cccc4c3sc3ccccc34)ccc1-c1sccc1-c1cncnc1-2
InChIInChI=1S/C32H18N2S2/c1-2-8-23-21(6-1)27-16-19(20-9-5-10-24-22-7-3-4-11-29(22)36-32(20)24)12-13-25(27)31-26(14-15-35-31)28-17-33-18-34-30(23)28/h1-18H/b27-21-,28-26-,30-23+,31-25+
InChIKeyDTMODUGKVJLQQX-LYSHJFKOSA-N
XLogP9.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
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
11-dibenzothiophen-4-yl-4-[3-tetraphenylen-2-yl-2-(trideuteriomethyl)phenyl]-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaene
CID 140920306
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
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-[2-(4-dibenzothiophen-4-yl-2-triphenylen-2-ylphenyl)-5-triphenylen-2-ylphenyl]-6-phenyldibenzothiophene
CID 146655582
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-(3-thiophen-2-ylphenyl)dibenzothiophene
CID 175696026
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
4,20-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
(4-dibenzothiophen-4-yl-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenyl-tetraphenylen-2-ylsilane
CID 140920363
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

Frequently Asked Questions

What is the IUPAC name of 21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene?
The IUPAC name of 21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene (CID 147426506) is 21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene.
What is the SMILES notation for 21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene?
The canonical SMILES for 21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene is c1ccc2c(c1)-c1cc(-c3cccc4c3sc3ccccc34)ccc1-c1sccc1-c1cncnc1-2.
What is the InChIKey of 21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene?
The InChIKey is DTMODUGKVJLQQX-LYSHJFKOSA-N. The full InChI is InChI=1S/C32H18N2S2/c1-2-8-23-21(6-1)27-16-19(20-9-5-10-24-22-7-3-4-11-29(22)36-32(20)24)12-13-25(27)31-26(14-15-35-31)28-17-33-18-34-30(23)28/h1-18H/b27-21-,28-26-,30-23+,31-25+.
What are the key properties of 21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene?
21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene has a molecular weight of 494.64 g/mol, XLogP of 9.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-dibenzothiophen-4-yl-3-thia-9,11-diazapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7,9,11,13,15,17,20,22-undecaene is sourced from PubChem (CID 147426506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).