12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C34H20N2S — CID 167380196

IUPAC12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILES[2H]c1cccc2sc3c(-n4c5cc6[nH]c7ccccc7c6cc5c5c6ccccc6ccc54)cccc3c12
InChIInChI=1S/C34H20N2S/c1-2-9-21-20(8-1)16-17-29-33(21)26-18-25-22-10-3-5-13-27(22)35-28(25)19-31(26)36(29)30-14-7-12-24-23-11-4-6-15-32(23)37-34(24)30/h1-19,35H/i11D
InChIKeyGWSJSZYYYRGLJI-WORMITQPSA-N
MW489.62 g/mol
LogP9.94
Rot. Bonds1

About 12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 167380196) has the molecular formula C34H20N2S and a molecular weight of 489.62 g/mol. Its IUPAC name is 12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

Compound Name12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
PubChem CID167380196
Molecular FormulaC34H20N2S
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC Name12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILES[2H]c1cccc2sc3c(-n4c5cc6[nH]c7ccccc7c6cc5c5c6ccccc6ccc54)cccc3c12
InChIInChI=1S/C34H20N2S/c1-2-9-21-20(8-1)16-17-29-33(21)26-18-25-22-10-3-5-13-27(22)35-28(25)19-31(26)36(29)30-14-7-12-24-23-11-4-6-15-32(23)37-34(24)30/h1-19,35H/i11D
InChIKeyGWSJSZYYYRGLJI-WORMITQPSA-N
XLogP9.94
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene with MolForge

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Related Compounds

12-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 167380116
15,23-di(dibenzothiophen-4-yl)spiro[15,23-diazanonacyclo[18.15.0.02,18.04,16.05,14.06,11.022,34.024,33.027,32]pentatriaconta-1(20),2(18),3,5(14),6,8,10,12,16,21,24(33),25,27,29,31,34-hexadecaene-19,9'-fluorene]
CID 137457126
3-(9H-carbazol-2-yl)-9-dibenzothiophen-4-ylcarbazole
CID 118534268
12-(3-naphthalen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 167380191
6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine
CID 90371820
12-(9H-carbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118535722
10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene
CID 118331174
2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-5-naphthalen-2-ylbenzo[b]carbazole
CID 167243986
4,30-dithia-15,19-diazaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),2,5(14),6,8,10,12,16,20(29),21,23,25,27-tridecaene
CID 3479610
17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18,20,22-dodecaene
CID 164721462
12-[2-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155378977
5-dibenzothiophen-4-yl-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 167243841

Frequently Asked Questions

What is the IUPAC name of 12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The IUPAC name of 12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 167380196) is 12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.
What is the SMILES notation for 12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The canonical SMILES for 12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is [2H]c1cccc2sc3c(-n4c5cc6[nH]c7ccccc7c6cc5c5c6ccccc6ccc54)cccc3c12.
What is the InChIKey of 12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The InChIKey is GWSJSZYYYRGLJI-WORMITQPSA-N. The full InChI is InChI=1S/C34H20N2S/c1-2-9-21-20(8-1)16-17-29-33(21)26-18-25-22-10-3-5-13-27(22)35-28(25)19-31(26)36(29)30-14-7-12-24-23-11-4-6-15-32(23)37-34(24)30/h1-19,35H/i11D.
What are the key properties of 12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 489.62 g/mol, XLogP of 9.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(9-deuteriodibenzothiophen-4-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 167380196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).