2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole

C64H39BrN2S2 — CID 159917553

IUPAC2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole
SMILESBrc1ccc2c3ccccc3c3ccccc3c2c1.c1ccc2c(c1)[nH]c1ccc3ccsc3c12.c1ccc2c(c1)c1ccccc1c1cc(-n3c4ccccc4c4c5sccc5ccc43)ccc21
InChIInChI=1S/C32H19NS.C18H11Br.C14H9NS/c1-2-9-24-22(7-1)23-8-3-4-10-25(23)28-19-21(14-15-26(24)28)33-29-12-6-5-11-27(29)31-30(33)16-13-20-17-18-34-32(20)31;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12;1-2-4-11-10(3-1)13-12(15-11)6-5-9-7-8-16-14(9)13/h1-19H;1-11H;1-8,15H
InChIKeyNXZAUGADBJTCMP-UHFFFAOYSA-N
MW980.07 g/mol
LogP19.90
Rot. Bonds1

About 2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole

2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole (PubChem CID 159917553) has the molecular formula C64H39BrN2S2 and a molecular weight of 980.07 g/mol. Its IUPAC name is 2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole.

Molecular Properties

Compound Name2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole
PubChem CID159917553
Molecular FormulaC64H39BrN2S2
Molecular Weight980.07 g/mol
Exact Mass978.17
IUPAC Name2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole
SMILESBrc1ccc2c3ccccc3c3ccccc3c2c1.c1ccc2c(c1)[nH]c1ccc3ccsc3c12.c1ccc2c(c1)c1ccccc1c1cc(-n3c4ccccc4c4c5sccc5ccc43)ccc21
InChIInChI=1S/C32H19NS.C18H11Br.C14H9NS/c1-2-9-24-22(7-1)23-8-3-4-10-25(23)28-19-21(14-15-26(24)28)33-29-12-6-5-11-27(29)31-30(33)16-13-20-17-18-34-32(20)31;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12;1-2-4-11-10(3-1)13-12(15-11)6-5-9-7-8-16-14(9)13/h1-19H;1-11H;1-8,15H
InChIKeyNXZAUGADBJTCMP-UHFFFAOYSA-N
XLogP19.90
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.07
LogP ≤ 519.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-(4-triphenylen-2-ylphenyl)thieno[3,2-c]carbazole
CID 123633053
9H-carbazole;3,6-dibromo-9-naphthalen-2-ylcarbazole;3,6-di(carbazol-9-yl)-9-naphthalen-2-ylcarbazole
CID 161042085
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
6-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]thieno[3,2-c]carbazole
CID 135264413
9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118509099
3-carbazol-9-yl-9-[9-[9-[9-[9-[9-(9H-carbazol-3-yl)carbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25208834
10-(9-phenylcarbazol-3-yl)thieno[2,3-a]carbazole
CID 123800166
9-(6-bromo-9H-carbazol-3-yl)carbazole-3-carbonitrile
CID 122498912
CID 159669751
CID 159669751
6-(6-pyridin-2-yl-3-pyridinyl)thieno[3,2-c]carbazole
CID 123165262
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole
CID 118228677
9-(3,5-diphenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169059406

Frequently Asked Questions

What is the IUPAC name of 2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole?
The IUPAC name of 2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole (CID 159917553) is 2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole.
What is the SMILES notation for 2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole?
The canonical SMILES for 2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole is Brc1ccc2c3ccccc3c3ccccc3c2c1.c1ccc2c(c1)[nH]c1ccc3ccsc3c12.c1ccc2c(c1)c1ccccc1c1cc(-n3c4ccccc4c4c5sccc5ccc43)ccc21.
What is the InChIKey of 2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole?
The InChIKey is NXZAUGADBJTCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19NS.C18H11Br.C14H9NS/c1-2-9-24-22(7-1)23-8-3-4-10-25(23)28-19-21(14-15-26(24)28)33-29-12-6-5-11-27(29)31-30(33)16-13-20-17-18-34-32(20)31;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12;1-2-4-11-10(3-1)13-12(15-11)6-5-9-7-8-16-14(9)13/h1-19H;1-11H;1-8,15H.
What are the key properties of 2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole?
2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole has a molecular weight of 980.07 g/mol, XLogP of 19.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromotriphenylene;6H-thieno[3,2-c]carbazole;6-triphenylen-2-ylthieno[3,2-c]carbazole is sourced from PubChem (CID 159917553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).