3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole

C53H32N4OS — CID 146374223

IUPAC3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole
SMILESc1ccc2c(c1)sc1ccc(Oc3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)nc3)cc12
InChIInChI=1S/C53H32N4OS/c1-6-16-45-37(11-1)38-12-2-7-17-46(38)55(45)33-21-25-49-42(29-33)43-30-34(56-47-18-8-3-13-39(47)40-14-4-9-19-48(40)56)22-26-50(43)57(49)53-28-24-36(32-54-53)58-35-23-27-52-44(31-35)41-15-5-10-20-51(41)59-52/h1-32H
InChIKeyQJRZCZYUWQEORR-UHFFFAOYSA-N
MW772.93 g/mol
LogP14.53
Rot. Bonds5

About 3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole

3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole (PubChem CID 146374223) has the molecular formula C53H32N4OS and a molecular weight of 772.93 g/mol. Its IUPAC name is 3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole.

Molecular Properties

Compound Name3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole
PubChem CID146374223
Molecular FormulaC53H32N4OS
Molecular Weight772.93 g/mol
Exact Mass772.23
IUPAC Name3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole
SMILESc1ccc2c(c1)sc1ccc(Oc3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)nc3)cc12
InChIInChI=1S/C53H32N4OS/c1-6-16-45-37(11-1)38-12-2-7-17-46(38)55(45)33-21-25-49-42(29-33)43-30-34(56-47-18-8-3-13-39(47)40-14-4-9-19-48(40)56)22-26-50(43)57(49)53-28-24-36(32-54-53)58-35-23-27-52-44(31-35)41-15-5-10-20-51(41)59-52/h1-32H
InChIKeyQJRZCZYUWQEORR-UHFFFAOYSA-N
XLogP14.53
TPSA36.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.93
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole?
The IUPAC name of 3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole (CID 146374223) is 3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole.
What is the SMILES notation for 3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole?
The canonical SMILES for 3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole is c1ccc2c(c1)sc1ccc(Oc3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)nc3)cc12.
What is the InChIKey of 3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole?
The InChIKey is QJRZCZYUWQEORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4OS/c1-6-16-45-37(11-1)38-12-2-7-17-46(38)55(45)33-21-25-49-42(29-33)43-30-34(56-47-18-8-3-13-39(47)40-14-4-9-19-48(40)56)22-26-50(43)57(49)53-28-24-36(32-54-53)58-35-23-27-52-44(31-35)41-15-5-10-20-51(41)59-52/h1-32H.
What are the key properties of 3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole?
3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole has a molecular weight of 772.93 g/mol, XLogP of 14.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(carbazol-9-yl)-9-(5-dibenzothiophen-2-yloxy-2-pyridinyl)carbazole is sourced from PubChem (CID 146374223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).