5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole

C32H17N3S2 — CID 129298032

IUPAC5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)nc-2c13
InChIInChI=1S/C32H17N3S2/c1-4-12-23-20(9-1)28-24(17-16-19-18-8-2-5-13-25(18)37-31(19)28)35(23)32-33-22-11-7-15-27-29(22)30(34-32)21-10-3-6-14-26(21)36-27/h1-17H
InChIKeyYFQLPIMPEAAFMX-UHFFFAOYSA-N
MW507.64 g/mol
LogP9.23
Rot. Bonds1

About 5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole

5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole (PubChem CID 129298032) has the molecular formula C32H17N3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole
PubChem CID129298032
Molecular FormulaC32H17N3S2
Molecular Weight507.64 g/mol
Exact Mass507.09
IUPAC Name5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)nc-2c13
InChIInChI=1S/C32H17N3S2/c1-4-12-23-20(9-1)28-24(17-16-19-18-8-2-5-13-25(18)37-31(19)28)35(23)32-33-22-11-7-15-27-29(22)30(34-32)21-10-3-6-14-26(21)36-27/h1-17H
InChIKeyYFQLPIMPEAAFMX-UHFFFAOYSA-N
XLogP9.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole with MolForge

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Related Compounds

7-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129297671
15-(4-carbazol-9-ylcarbazol-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297639
15-(15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297374
15-(15-phenyl-4-thia-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297310
11-phenyl-19-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-15-thia-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 129298010
15-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129298037
15-thieno[2,3-b]carbazol-9-yl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297207
18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 146610428
15-[9-(9-phenylcarbazol-3-yl)benzo[c]carbazol-7-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297889
15-phenyl-24-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
CID 129298012
9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-15-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 129193052
15-[3-(9-naphthalen-2-ylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297167

Frequently Asked Questions

What is the IUPAC name of 5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole (CID 129298032) is 5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole is c1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)nc-2c13.
What is the InChIKey of 5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is YFQLPIMPEAAFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N3S2/c1-4-12-23-20(9-1)28-24(17-16-19-18-8-2-5-13-25(18)37-31(19)28)35(23)32-33-22-11-7-15-27-29(22)30(34-32)21-10-3-6-14-26(21)36-27/h1-17H.
What are the key properties of 5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole?
5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 507.64 g/mol, XLogP of 9.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 129298032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).