3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole

C54H34N2OS — CID 163664477

IUPAC3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESC1=CC(c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc3c2sc2ccccc23)C2Oc3ccccc3C2=C1
InChIInChI=1S/C54H34N2OS/c1-2-13-35(14-3-1)55-47-21-8-4-15-37(47)43-29-33(25-27-49(43)55)34-26-28-50-44(30-34)38-16-5-9-22-48(38)56(50)36-31-45-40-18-7-11-24-52(40)58-54(45)46(32-36)42-20-12-19-41-39-17-6-10-23-51(39)57-53(41)42/h1-32,42,53H
InChIKeyIXFLYTKCVRCOQB-UHFFFAOYSA-N
MW758.95 g/mol
LogP14.41
Rot. Bonds4

About 3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 163664477) has the molecular formula C54H34N2OS and a molecular weight of 758.95 g/mol. Its IUPAC name is 3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID163664477
Molecular FormulaC54H34N2OS
Molecular Weight758.95 g/mol
Exact Mass758.24
IUPAC Name3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESC1=CC(c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc3c2sc2ccccc23)C2Oc3ccccc3C2=C1
InChIInChI=1S/C54H34N2OS/c1-2-13-35(14-3-1)55-47-21-8-4-15-37(47)43-29-33(25-27-49(43)55)34-26-28-50-44(30-34)38-16-5-9-22-48(38)56(50)36-31-45-40-18-7-11-24-52(40)58-54(45)46(32-36)42-20-12-19-41-39-17-6-10-23-51(39)57-53(41)42/h1-32,42,53H
InChIKeyIXFLYTKCVRCOQB-UHFFFAOYSA-N
XLogP14.41
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.95
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole (CID 163664477) is 3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole is C1=CC(c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc3c2sc2ccccc23)C2Oc3ccccc3C2=C1.
What is the InChIKey of 3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is IXFLYTKCVRCOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2OS/c1-2-13-35(14-3-1)55-47-21-8-4-15-37(47)43-29-33(25-27-49(43)55)34-26-28-50-44(30-34)38-16-5-9-22-48(38)56(50)36-31-45-40-18-7-11-24-52(40)58-54(45)46(32-36)42-20-12-19-41-39-17-6-10-23-51(39)57-53(41)42/h1-32,42,53H.
What are the key properties of 3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole?
3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 758.95 g/mol, XLogP of 14.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-(4,4a-dihydrodibenzofuran-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 163664477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).