11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran

C50H36OS — CID 176777529

IUPAC11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran
SMILESCC(C)(C)c1cccc2c1sc1cccc(-c3c4ccccc4c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4oc5ccccc5c34)c12
InChIInChI=1S/C50H36OS/c1-50(2,3)41-25-14-24-40-45-39(23-15-27-43(45)52-49(40)41)46-37-21-11-10-20-36(37)44(48-47(46)38-22-12-13-26-42(38)51-48)35-29-33(31-16-6-4-7-17-31)28-34(30-35)32-18-8-5-9-19-32/h4-30H,1-3H3
InChIKeyXFPSZWGQHYKXFY-UHFFFAOYSA-N
MW684.90 g/mol
LogP15.07
Rot. Bonds4

About 11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran

11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran (PubChem CID 176777529) has the molecular formula C50H36OS and a molecular weight of 684.90 g/mol. Its IUPAC name is 11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran
PubChem CID176777529
Molecular FormulaC50H36OS
Molecular Weight684.90 g/mol
Exact Mass684.25
IUPAC Name11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran
SMILESCC(C)(C)c1cccc2c1sc1cccc(-c3c4ccccc4c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4oc5ccccc5c34)c12
InChIInChI=1S/C50H36OS/c1-50(2,3)41-25-14-24-40-45-39(23-15-27-43(45)52-49(40)41)46-37-21-11-10-20-36(37)44(48-47(46)38-22-12-13-26-42(38)51-48)35-29-33(31-16-6-4-7-17-31)28-34(30-35)32-18-8-5-9-19-32/h4-30H,1-3H3
InChIKeyXFPSZWGQHYKXFY-UHFFFAOYSA-N
XLogP15.07
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.90
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(6-tert-butyldibenzothiophen-1-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 163507001
1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene
CID 164821799
6-naphthalen-2-yl-11-(9-phenyldibenzothiophen-3-yl)naphtho[2,3-b][1]benzofuran
CID 176777632
tert-butylbenzene;1-tert-butyldibenzofuran;2-tert-butyldibenzofuran;3-tert-butyldibenzofuran;4-tert-butyldibenzofuran;1-tert-butyldibenzothiophene;2-tert-butyldibenzothiophene;3-tert-butyldibenzothiophene;4-tert-butyldibenzothiophene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene
CID 159707731
1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran
CID 138700384
1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene
CID 164821864
1-[10-(3,5-diphenylphenyl)anthracen-9-yl]-6-phenyldibenzofuran
CID 176777662
1-chloro-4-(3-dibenzothiophen-4-ylphenyl)dibenzofuran
CID 176824741
2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 171053112
2-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155078930
1-tert-butyl-9-(3,5-ditert-butylphenyl)dibenzothiophene;1-(2-tert-butylphenyl)dibenzofuran;4-(2-tert-butylphenyl)dibenzofuran;1-(2-tert-butyl-3-phenylphenyl)dibenzofuran;4-(2-tert-butyl-3-phenylphenyl)dibenzofuran
CID 165087419
1-tert-butyldibenzofuran;1-tert-butyldibenzothiophene;2-tert-butylnaphthalene;bis(1-tert-butyl-2-phenylbenzene);tris(1-tert-butyl-3-phenylbenzene);bis(1-tert-butyl-4-phenylbenzene)
CID 165040685

Frequently Asked Questions

What is the IUPAC name of 11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran?
The IUPAC name of 11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran (CID 176777529) is 11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran is CC(C)(C)c1cccc2c1sc1cccc(-c3c4ccccc4c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4oc5ccccc5c34)c12.
What is the InChIKey of 11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran?
The InChIKey is XFPSZWGQHYKXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36OS/c1-50(2,3)41-25-14-24-40-45-39(23-15-27-43(45)52-49(40)41)46-37-21-11-10-20-36(37)44(48-47(46)38-22-12-13-26-42(38)51-48)35-29-33(31-16-6-4-7-17-31)28-34(30-35)32-18-8-5-9-19-32/h4-30H,1-3H3.
What are the key properties of 11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran?
11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran has a molecular weight of 684.90 g/mol, XLogP of 15.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(6-tert-butyldibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 176777529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).