3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole

C72H44N2OS2 — CID 58511056

IUPAC3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(Sc4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccc(-c5cccc6c5sc5ccccc56)cc4)ccc2n3-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C72H44N2OS2/c1-3-13-45(14-4-1)49-29-37-65-61(41-49)63-43-53(35-39-67(63)73(65)51-31-25-47(26-32-51)55-19-11-21-59-57-17-7-9-23-69(57)75-71(55)59)76-54-36-40-68-64(44-54)62-42-50(46-15-5-2-6-16-46)30-38-66(62)74(68)52-33-27-48(28-34-52)56-20-12-22-60-58-18-8-10-24-70(58)77-72(56)60/h1-44H
InChIKeyOYDLFXQYQPEIKS-UHFFFAOYSA-N
MW1017.29 g/mol
LogP20.97
Rot. Bonds8

About 3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole

3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole (PubChem CID 58511056) has the molecular formula C72H44N2OS2 and a molecular weight of 1017.29 g/mol. Its IUPAC name is 3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole.

Molecular Properties

Compound Name3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole
PubChem CID58511056
Molecular FormulaC72H44N2OS2
Molecular Weight1017.29 g/mol
Exact Mass1016.29
IUPAC Name3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(Sc4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccc(-c5cccc6c5sc5ccccc56)cc4)ccc2n3-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C72H44N2OS2/c1-3-13-45(14-4-1)49-29-37-65-61(41-49)63-43-53(35-39-67(63)73(65)51-31-25-47(26-32-51)55-19-11-21-59-57-17-7-9-23-69(57)75-71(55)59)76-54-36-40-68-64(44-54)62-42-50(46-15-5-2-6-16-46)30-38-66(62)74(68)52-33-27-48(28-34-52)56-20-12-22-60-58-18-8-10-24-70(58)77-72(56)60/h1-44H
InChIKeyOYDLFXQYQPEIKS-UHFFFAOYSA-N
XLogP20.97
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.29
LogP ≤ 520.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole?
The IUPAC name of 3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole (CID 58511056) is 3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole.
What is the SMILES notation for 3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole?
The canonical SMILES for 3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole is c1ccc(-c2ccc3c(c2)c2cc(Sc4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccc(-c5cccc6c5sc5ccccc56)cc4)ccc2n3-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1.
What is the InChIKey of 3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole?
The InChIKey is OYDLFXQYQPEIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H44N2OS2/c1-3-13-45(14-4-1)49-29-37-65-61(41-49)63-43-53(35-39-67(63)73(65)51-31-25-47(26-32-51)55-19-11-21-59-57-17-7-9-23-69(57)75-71(55)59)76-54-36-40-68-64(44-54)62-42-50(46-15-5-2-6-16-46)30-38-66(62)74(68)52-33-27-48(28-34-52)56-20-12-22-60-58-18-8-10-24-70(58)77-72(56)60/h1-44H.
What are the key properties of 3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole?
3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole has a molecular weight of 1017.29 g/mol, XLogP of 20.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4-dibenzofuran-4-ylphenyl)-6-phenylcarbazol-3-yl]sulfanyl-9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazole is sourced from PubChem (CID 58511056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).