15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene

C31H21NS2 — CID 71023269

IUPAC15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
SMILESCC1(C)c2sccc2-n2c3ccc(-c4ccc5sc6ccccc6c5c4)cc3c3cccc1c32
InChIInChI=1S/C31H21NS2/c1-31(2)24-8-5-7-21-22-16-18(10-12-25(22)32(29(21)24)26-14-15-33-30(26)31)19-11-13-28-23(17-19)20-6-3-4-9-27(20)34-28/h3-17H,1-2H3
InChIKeyGYOFGHLCJKABMZ-UHFFFAOYSA-N
MW471.65 g/mol
LogP9.52
Rot. Bonds1

About 15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene

15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene (PubChem CID 71023269) has the molecular formula C31H21NS2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene.

Molecular Properties

Compound Name15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
PubChem CID71023269
Molecular FormulaC31H21NS2
Molecular Weight471.65 g/mol
Exact Mass471.11
IUPAC Name15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
SMILESCC1(C)c2sccc2-n2c3ccc(-c4ccc5sc6ccccc6c5c4)cc3c3cccc1c32
InChIInChI=1S/C31H21NS2/c1-31(2)24-8-5-7-21-22-16-18(10-12-25(22)32(29(21)24)26-14-15-33-30(26)31)19-11-13-28-23(17-19)20-6-3-4-9-27(20)34-28/h3-17H,1-2H3
InChIKeyGYOFGHLCJKABMZ-UHFFFAOYSA-N
XLogP9.52
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene with MolForge

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Related Compounds

15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
CID 123255030
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439
1'-dibenzothiophen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 140910417
19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene
CID 71023278
4-(7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaen-15-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 123250154
10-dibenzothiophen-2-yl-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 166009558
13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892912
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene
CID 71023355
13,13-dimethyl-5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892880
9-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-3,6-bis(4-phenylphenyl)carbazole
CID 166037170
2-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9,9-dimethyl-10-phenylacridine
CID 70936057

Frequently Asked Questions

What is the IUPAC name of 15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?
The IUPAC name of 15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene (CID 71023269) is 15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene.
What is the SMILES notation for 15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?
The canonical SMILES for 15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene is CC1(C)c2sccc2-n2c3ccc(-c4ccc5sc6ccccc6c5c4)cc3c3cccc1c32.
What is the InChIKey of 15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?
The InChIKey is GYOFGHLCJKABMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21NS2/c1-31(2)24-8-5-7-21-22-16-18(10-12-25(22)32(29(21)24)26-14-15-33-30(26)31)19-11-13-28-23(17-19)20-6-3-4-9-27(20)34-28/h3-17H,1-2H3.
What are the key properties of 15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?
15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene has a molecular weight of 471.65 g/mol, XLogP of 9.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene is sourced from PubChem (CID 71023269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).