3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole

C58H35N3OS — CID 58501588

IUPAC3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole
SMILESc1cncc(-c2ccccc2-c2ccc3sc4ccc(-c5ccc6oc7ccc(-n8c9ccccc9c9cc(-c%10ccccc%10-c%10cccnc%10)ccc98)cc7c6c5)cc4c3c2)c1
InChIInChI=1S/C58H35N3OS/c1-3-13-45(40-9-7-27-59-34-40)43(11-1)38-17-22-54-48(31-38)47-15-5-6-16-53(47)61(54)42-21-24-56-50(33-42)49-29-36(18-23-55(49)62-56)37-19-25-57-51(30-37)52-32-39(20-26-58(52)63-57)44-12-2-4-14-46(44)41-10-8-28-60-35-41/h1-35H
InChIKeyDKPKTBBUMULOKD-UHFFFAOYSA-N
MW822.01 g/mol
LogP16.18
Rot. Bonds6

About 3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole

3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole (PubChem CID 58501588) has the molecular formula C58H35N3OS and a molecular weight of 822.01 g/mol. Its IUPAC name is 3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole.

Molecular Properties

Compound Name3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole
PubChem CID58501588
Molecular FormulaC58H35N3OS
Molecular Weight822.01 g/mol
Exact Mass821.25
IUPAC Name3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole
SMILESc1cncc(-c2ccccc2-c2ccc3sc4ccc(-c5ccc6oc7ccc(-n8c9ccccc9c9cc(-c%10ccccc%10-c%10cccnc%10)ccc98)cc7c6c5)cc4c3c2)c1
InChIInChI=1S/C58H35N3OS/c1-3-13-45(40-9-7-27-59-34-40)43(11-1)38-17-22-54-48(31-38)47-15-5-6-16-53(47)61(54)42-21-24-56-50(33-42)49-29-36(18-23-55(49)62-56)37-19-25-57-51(30-37)52-32-39(20-26-58(52)63-57)44-12-2-4-14-46(44)41-10-8-28-60-35-41/h1-35H
InChIKeyDKPKTBBUMULOKD-UHFFFAOYSA-N
XLogP16.18
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.01
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole?
The IUPAC name of 3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole (CID 58501588) is 3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole.
What is the SMILES notation for 3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole?
The canonical SMILES for 3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole is c1cncc(-c2ccccc2-c2ccc3sc4ccc(-c5ccc6oc7ccc(-n8c9ccccc9c9cc(-c%10ccccc%10-c%10cccnc%10)ccc98)cc7c6c5)cc4c3c2)c1.
What is the InChIKey of 3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole?
The InChIKey is DKPKTBBUMULOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3OS/c1-3-13-45(40-9-7-27-59-34-40)43(11-1)38-17-22-54-48(31-38)47-15-5-6-16-53(47)61(54)42-21-24-56-50(33-42)49-29-36(18-23-55(49)62-56)37-19-25-57-51(30-37)52-32-39(20-26-58(52)63-57)44-12-2-4-14-46(44)41-10-8-28-60-35-41/h1-35H.
What are the key properties of 3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole?
3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole has a molecular weight of 822.01 g/mol, XLogP of 16.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-3-ylphenyl)-9-[8-[8-(2-pyridin-3-ylphenyl)dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 58501588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).