1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole

C54H34N2S2 — CID 70956967

IUPAC1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole
SMILESC1=C(n2c3ccccc3c3cccc(-c4cccc(-c5cccc6c7ccccc7n(-c7cccc8c7sc7ccccc78)c56)c4)c32)c2sc3ccccc3c2CC1
InChIInChI=1S/C54H34N2S2/c1-5-26-45-37(16-1)41-22-10-20-35(51(41)55(45)47-28-12-24-43-39-18-3-7-30-49(39)57-53(43)47)33-14-9-15-34(32-33)36-21-11-23-42-38-17-2-6-27-46(38)56(52(36)42)48-29-13-25-44-40-19-4-8-31-50(40)58-54(44)48/h1-12,14-24,26-32H,13,25H2
InChIKeyUQAUYMGVBNPSBX-UHFFFAOYSA-N
MW775.01 g/mol
LogP15.64
Rot. Bonds4

About 1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole

1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole (PubChem CID 70956967) has the molecular formula C54H34N2S2 and a molecular weight of 775.01 g/mol. Its IUPAC name is 1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole.

Molecular Properties

Compound Name1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole
PubChem CID70956967
Molecular FormulaC54H34N2S2
Molecular Weight775.01 g/mol
Exact Mass774.22
IUPAC Name1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole
SMILESC1=C(n2c3ccccc3c3cccc(-c4cccc(-c5cccc6c7ccccc7n(-c7cccc8c7sc7ccccc78)c56)c4)c32)c2sc3ccccc3c2CC1
InChIInChI=1S/C54H34N2S2/c1-5-26-45-37(16-1)41-22-10-20-35(51(41)55(45)47-28-12-24-43-39-18-3-7-30-49(39)57-53(43)47)33-14-9-15-34(32-33)36-21-11-23-42-38-17-2-6-27-46(38)56(52(36)42)48-29-13-25-44-40-19-4-8-31-50(40)58-54(44)48/h1-12,14-24,26-32H,13,25H2
InChIKeyUQAUYMGVBNPSBX-UHFFFAOYSA-N
XLogP15.64
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole?
The IUPAC name of 1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole (CID 70956967) is 1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole.
What is the SMILES notation for 1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole?
The canonical SMILES for 1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole is C1=C(n2c3ccccc3c3cccc(-c4cccc(-c5cccc6c7ccccc7n(-c7cccc8c7sc7ccccc78)c56)c4)c32)c2sc3ccccc3c2CC1.
What is the InChIKey of 1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole?
The InChIKey is UQAUYMGVBNPSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2S2/c1-5-26-45-37(16-1)41-22-10-20-35(51(41)55(45)47-28-12-24-43-39-18-3-7-30-49(39)57-53(43)47)33-14-9-15-34(32-33)36-21-11-23-42-38-17-2-6-27-46(38)56(52(36)42)48-29-13-25-44-40-19-4-8-31-50(40)58-54(44)48/h1-12,14-24,26-32H,13,25H2.
What are the key properties of 1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole?
1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole has a molecular weight of 775.01 g/mol, XLogP of 15.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(9-dibenzothiophen-4-ylcarbazol-1-yl)phenyl]-9-(1,2-dihydrodibenzothiophen-4-yl)carbazole is sourced from PubChem (CID 70956967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).