11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C47H24N6S4 — CID 118370833

IUPAC11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESc1ccc2c(c1)sc1c3sc4ccccc4c3n(-c3ccc4c(c3)c3cc(-n5c6c7ccccc7sc6c6sc7ccccc7c65)ccc3n4-c3ncncn3)c21
InChIInChI=1S/C47H24N6S4/c1-5-13-35-27(9-1)39-43(54-35)44-40(28-10-2-6-14-36(28)55-44)51(39)25-17-19-33-31(21-25)32-22-26(18-20-34(32)53(33)47-49-23-48-24-50-47)52-41-29-11-3-7-15-37(29)56-45(41)46-42(52)30-12-4-8-16-38(30)57-46/h1-24H
InChIKeyOEAPAKNBEFBXLG-UHFFFAOYSA-N
MW801.02 g/mol
LogP14.02
Rot. Bonds3

About 11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 118370833) has the molecular formula C47H24N6S4 and a molecular weight of 801.02 g/mol. Its IUPAC name is 11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

Compound Name11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
PubChem CID118370833
Molecular FormulaC47H24N6S4
Molecular Weight801.02 g/mol
Exact Mass800.09
IUPAC Name11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESc1ccc2c(c1)sc1c3sc4ccccc4c3n(-c3ccc4c(c3)c3cc(-n5c6c7ccccc7sc6c6sc7ccccc7c65)ccc3n4-c3ncncn3)c21
InChIInChI=1S/C47H24N6S4/c1-5-13-35-27(9-1)39-43(54-35)44-40(28-10-2-6-14-36(28)55-44)51(39)25-17-19-33-31(21-25)32-22-26(18-20-34(32)53(33)47-49-23-48-24-50-47)52-41-29-11-3-7-15-37(29)56-45(41)46-42(52)30-12-4-8-16-38(30)57-46/h1-24H
InChIKeyOEAPAKNBEFBXLG-UHFFFAOYSA-N
XLogP14.02
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.02
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene with MolForge

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Related Compounds

10-pyrimidin-2-yl-[1]benzothiolo[3,2-b]indole
CID 121298662
3-[6-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 118503313
11-dibenzofuran-2-yl-12-(1,3,5-triazin-2-yl)indolo[2,3-a]carbazole
CID 118501894
3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 67952823
21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138640639
18-dibenzothiophen-2-yl-9,27-dithia-4,6,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 138640068
9-dibenzothiophen-2-yl-18,21-dithia-9,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138639609
21-triphenylen-2-yl-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138640278
3-carbazol-9-yl-9-[1-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]carbazole
CID 176831699
12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 121287149
18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 138639896
11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790918

Frequently Asked Questions

What is the IUPAC name of 11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The IUPAC name of 11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 118370833) is 11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.
What is the SMILES notation for 11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The canonical SMILES for 11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is c1ccc2c(c1)sc1c3sc4ccccc4c3n(-c3ccc4c(c3)c3cc(-n5c6c7ccccc7sc6c6sc7ccccc7c65)ccc3n4-c3ncncn3)c21.
What is the InChIKey of 11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The InChIKey is OEAPAKNBEFBXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H24N6S4/c1-5-13-35-27(9-1)39-43(54-35)44-40(28-10-2-6-14-36(28)55-44)51(39)25-17-19-33-31(21-25)32-22-26(18-20-34(32)53(33)47-49-23-48-24-50-47)52-41-29-11-3-7-15-37(29)56-45(41)46-42(52)30-12-4-8-16-38(30)57-46/h1-24H.
What are the key properties of 11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 801.02 g/mol, XLogP of 14.02, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 118370833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).