4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline

C72H46N2S2 — CID 58161429

IUPAC4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline
SMILESc1ccc(-c2c(-c3ccccc3)n(-c3ccccc3)c3c2cc(-c2ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc2)c2ccccc23)cc1
InChIInChI=1S/C72H46N2S2/c1-4-18-50(19-5-1)68-65-46-64(58-24-10-11-27-61(58)70(65)74(52-22-8-3-9-23-52)69(68)51-20-6-2-7-21-51)49-38-44-55(45-39-49)73(53-40-34-47(35-41-53)56-28-16-30-62-59-25-12-14-32-66(59)75-71(56)62)54-42-36-48(37-43-54)57-29-17-31-63-60-26-13-15-33-67(60)76-72(57)63/h1-46H
InChIKeyHUGMXRJYKRLEFW-UHFFFAOYSA-N
MW1003.31 g/mol
LogP21.32
Rot. Bonds9

About 4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline

4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline (PubChem CID 58161429) has the molecular formula C72H46N2S2 and a molecular weight of 1003.31 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline
PubChem CID58161429
Molecular FormulaC72H46N2S2
Molecular Weight1003.31 g/mol
Exact Mass1002.31
IUPAC Name4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline
SMILESc1ccc(-c2c(-c3ccccc3)n(-c3ccccc3)c3c2cc(-c2ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc2)c2ccccc23)cc1
InChIInChI=1S/C72H46N2S2/c1-4-18-50(19-5-1)68-65-46-64(58-24-10-11-27-61(58)70(65)74(52-22-8-3-9-23-52)69(68)51-20-6-2-7-21-51)49-38-44-55(45-39-49)73(53-40-34-47(35-41-53)56-28-16-30-62-59-25-12-14-32-66(59)75-71(56)62)54-42-36-48(37-43-54)57-29-17-31-63-60-26-13-15-33-67(60)76-72(57)63/h1-46H
InChIKeyHUGMXRJYKRLEFW-UHFFFAOYSA-N
XLogP21.32
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.31
LogP ≤ 521.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]aniline
CID 66585174
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 59022060
N-(4-carbazol-9-ylphenyl)-4-dibenzothiophen-4-yl-N-[4-(3,5-diphenylphenyl)phenyl]aniline
CID 70808732
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
4-[9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazol-3-yl]-N,N-diphenylaniline
CID 90131943
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline;4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 158485457
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 121261293

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline?
The IUPAC name of 4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline (CID 58161429) is 4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline.
What is the SMILES notation for 4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline?
The canonical SMILES for 4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline is c1ccc(-c2c(-c3ccccc3)n(-c3ccccc3)c3c2cc(-c2ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc2)c2ccccc23)cc1.
What is the InChIKey of 4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline?
The InChIKey is HUGMXRJYKRLEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N2S2/c1-4-18-50(19-5-1)68-65-46-64(58-24-10-11-27-61(58)70(65)74(52-22-8-3-9-23-52)69(68)51-20-6-2-7-21-51)49-38-44-55(45-39-49)73(53-40-34-47(35-41-53)56-28-16-30-62-59-25-12-14-32-66(59)75-71(56)62)54-42-36-48(37-43-54)57-29-17-31-63-60-26-13-15-33-67(60)76-72(57)63/h1-46H.
What are the key properties of 4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline?
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline has a molecular weight of 1003.31 g/mol, XLogP of 21.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(1,2,3-triphenylbenzo[g]indol-5-yl)phenyl]aniline is sourced from PubChem (CID 58161429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).