[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane

C54H36N2OS — CID 134259891

IUPAC[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane
SMILESc1ccc(S(c2ccccc2)(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc2)cc1
InChIInChI=1S/C54H36N2OS/c1-3-15-39(16-4-1)58(40-17-5-2-6-18-40,41-31-27-37(28-32-41)55-49-23-11-7-19-43(49)44-20-8-12-24-50(44)55)42-33-29-38(30-34-42)56-51-25-13-9-21-45(51)47-35-36-48-46-22-10-14-26-52(46)57-54(48)53(47)56/h1-36H
InChIKeyCBSMPQXFCNXEEV-UHFFFAOYSA-N
MW760.96 g/mol
LogP15.12
Rot. Bonds6

About [4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane

[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane (PubChem CID 134259891) has the molecular formula C54H36N2OS and a molecular weight of 760.96 g/mol. Its IUPAC name is [4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane.

Molecular Properties

Compound Name[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane
PubChem CID134259891
Molecular FormulaC54H36N2OS
Molecular Weight760.96 g/mol
Exact Mass760.25
IUPAC Name[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane
SMILESc1ccc(S(c2ccccc2)(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc2)cc1
InChIInChI=1S/C54H36N2OS/c1-3-15-39(16-4-1)58(40-17-5-2-6-18-40,41-31-27-37(28-32-41)55-49-23-11-7-19-43(49)44-20-8-12-24-50(44)55)42-33-29-38(30-34-42)56-51-25-13-9-21-45(51)47-35-36-48-46-22-10-14-26-52(46)57-54(48)53(47)56/h1-36H
InChIKeyCBSMPQXFCNXEEV-UHFFFAOYSA-N
XLogP15.12
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.96
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

12-(4-bromophenyl)-[1]benzofuro[2,3-a]carbazole
CID 129291278
[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane
CID 155299501
12-[6,10-bis([1]benzofuro[2,3-a]carbazol-12-yl)triphenylen-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 122548582
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510159
12-dibenzofuran-4-yl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121369237
12-pyridin-4-yl-[1]benzofuro[2,3-a]carbazole
CID 118502561
12-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510073
[4-[3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)carbazol-9-yl]carbazol-9-yl]phenyl]-triphenylsilane
CID 166588195
12-[4-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166509852
15,24-diphenyl-12-oxa-15,24-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 126679111
(12-phenyl-[1]benzofuro[2,3-a]carbazol-2-yl)boronic acid
CID 171402621
12,18-di(dibenzofuran-2-yl)-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121286461

Frequently Asked Questions

What is the IUPAC name of [4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane?
The IUPAC name of [4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane (CID 134259891) is [4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane.
What is the SMILES notation for [4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane?
The canonical SMILES for [4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane is c1ccc(S(c2ccccc2)(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc2)cc1.
What is the InChIKey of [4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane?
The InChIKey is CBSMPQXFCNXEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2OS/c1-3-15-39(16-4-1)58(40-17-5-2-6-18-40,41-31-27-37(28-32-41)55-49-23-11-7-19-43(49)44-20-8-12-24-50(44)55)42-33-29-38(30-34-42)56-51-25-13-9-21-45(51)47-35-36-48-46-22-10-14-26-52(46)57-54(48)53(47)56/h1-36H.
What are the key properties of [4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane?
[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane has a molecular weight of 760.96 g/mol, XLogP of 15.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-(4-carbazol-9-ylphenyl)-diphenyl-λ4-sulfane is sourced from PubChem (CID 134259891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).