3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene

C85H52Br2N2S3 — CID 159985652

IUPAC3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene
SMILESBrc1cccc(Br)c1.c1cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c1.c1ccc2c(c1)Cc1ccc(-c3cccc4c3sc3ccccc34)cc1-2
InChIInChI=1S/C54H32N2S2.C25H16S.C6H4Br2/c1-5-22-47-39(14-1)45-30-33(37-18-10-20-43-41-16-3-7-24-51(41)57-53(37)43)26-28-49(45)55(47)35-12-9-13-36(32-35)56-48-23-6-2-15-40(48)46-31-34(27-29-50(46)56)38-19-11-21-44-42-17-4-8-25-52(42)58-54(38)44;1-2-7-19-16(6-1)14-17-12-13-18(15-23(17)19)20-9-5-10-22-21-8-3-4-11-24(21)26-25(20)22;7-5-2-1-3-6(8)4-5/h1-32H;1-13,15H,14H2;1-4H
InChIKeyOGHNCCNXNQQTEU-UHFFFAOYSA-N
MW1357.37 g/mol
LogP26.45
Rot. Bonds5

About 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene

3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene (PubChem CID 159985652) has the molecular formula C85H52Br2N2S3 and a molecular weight of 1357.37 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene
PubChem CID159985652
Molecular FormulaC85H52Br2N2S3
Molecular Weight1357.37 g/mol
Exact Mass1354.17
IUPAC Name3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene
SMILESBrc1cccc(Br)c1.c1cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c1.c1ccc2c(c1)Cc1ccc(-c3cccc4c3sc3ccccc34)cc1-2
InChIInChI=1S/C54H32N2S2.C25H16S.C6H4Br2/c1-5-22-47-39(14-1)45-30-33(37-18-10-20-43-41-16-3-7-24-51(41)57-53(37)43)26-28-49(45)55(47)35-12-9-13-36(32-35)56-48-23-6-2-15-40(48)46-31-34(27-29-50(46)56)38-19-11-21-44-42-17-4-8-25-52(42)58-54(38)44;1-2-7-19-16(6-1)14-17-12-13-18(15-23(17)19)20-9-5-10-22-21-8-3-4-11-24(21)26-25(20)22;7-5-2-1-3-6(8)4-5/h1-32H;1-13,15H,14H2;1-4H
InChIKeyOGHNCCNXNQQTEU-UHFFFAOYSA-N
XLogP26.45
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001357.37
LogP ≤ 526.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene?
The IUPAC name of 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene (CID 159985652) is 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene.
What is the SMILES notation for 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene?
The canonical SMILES for 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene is Brc1cccc(Br)c1.c1cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c1.c1ccc2c(c1)Cc1ccc(-c3cccc4c3sc3ccccc34)cc1-2.
What is the InChIKey of 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene?
The InChIKey is OGHNCCNXNQQTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2S2.C25H16S.C6H4Br2/c1-5-22-47-39(14-1)45-30-33(37-18-10-20-43-41-16-3-7-24-51(41)57-53(37)43)26-28-49(45)55(47)35-12-9-13-36(32-35)56-48-23-6-2-15-40(48)46-31-34(27-29-50(46)56)38-19-11-21-44-42-17-4-8-25-52(42)58-54(38)44;1-2-7-19-16(6-1)14-17-12-13-18(15-23(17)19)20-9-5-10-22-21-8-3-4-11-24(21)26-25(20)22;7-5-2-1-3-6(8)4-5/h1-32H;1-13,15H,14H2;1-4H.
What are the key properties of 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene?
3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene has a molecular weight of 1357.37 g/mol, XLogP of 26.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]carbazole;1,3-dibromobenzene;4-(9H-fluoren-3-yl)dibenzothiophene is sourced from PubChem (CID 159985652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).