N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine

C66H45N3S2 — CID 147452405

IUPACN-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
SMILESc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc3)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C66H45N3S2/c1-4-16-50(17-5-1)67(53-38-30-46(31-39-53)48-34-42-55(43-35-48)68(51-18-6-2-7-19-51)61-26-14-24-59-57-22-10-12-28-63(57)70-65(59)61)54-40-32-47(33-41-54)49-36-44-56(45-37-49)69(52-20-8-3-9-21-52)62-27-15-25-60-58-23-11-13-29-64(58)71-66(60)62/h1-45H
InChIKeyDYHVLGRIXQRWOD-UHFFFAOYSA-N
MW944.24 g/mol
LogP20.17
Rot. Bonds11

About N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine

N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine (PubChem CID 147452405) has the molecular formula C66H45N3S2 and a molecular weight of 944.24 g/mol. Its IUPAC name is N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
PubChem CID147452405
Molecular FormulaC66H45N3S2
Molecular Weight944.24 g/mol
Exact Mass943.31
IUPAC NameN-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
SMILESc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc3)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C66H45N3S2/c1-4-16-50(17-5-1)67(53-38-30-46(31-39-53)48-34-42-55(43-35-48)68(51-18-6-2-7-19-51)61-26-14-24-59-57-22-10-12-28-63(57)70-65(59)61)54-40-32-47(33-41-54)49-36-44-56(45-37-49)69(52-20-8-3-9-21-52)62-27-15-25-60-58-23-11-13-29-64(58)71-66(60)62/h1-45H
InChIKeyDYHVLGRIXQRWOD-UHFFFAOYSA-N
XLogP20.17
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.24
LogP ≤ 520.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-[4-(4-bromophenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 121327886
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]dibenzothiophen-4-amine
CID 153299777
N-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396867
N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 139322283
6-N-dibenzothiophen-3-yl-4-N,4-N-diphenyl-6-N-(4-phenylphenyl)dibenzothiophene-4,6-diamine
CID 146576004
N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 153434003
N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167086291
2-dibenzothiophen-4-yl-N-phenyl-N-(4-phenylphenyl)aniline
CID 129274012
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139363076
N-(3-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)dibenzothiophen-4-amine
CID 164962758
3-N-[4-(N-[8-[3-(N-[3-(N-[4-(N-dibenzothiophen-4-ylanilino)phenyl]anilino)phenyl]anilino)phenyl]dibenzothiophen-2-yl]anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 163460336

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine?
The IUPAC name of N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine (CID 147452405) is N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine.
What is the SMILES notation for N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine?
The canonical SMILES for N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine is c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc3)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine?
The InChIKey is DYHVLGRIXQRWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45N3S2/c1-4-16-50(17-5-1)67(53-38-30-46(31-39-53)48-34-42-55(43-35-48)68(51-18-6-2-7-19-51)61-26-14-24-59-57-22-10-12-28-63(57)70-65(59)61)54-40-32-47(33-41-54)49-36-44-56(45-37-49)69(52-20-8-3-9-21-52)62-27-15-25-60-58-23-11-13-29-64(58)71-66(60)62/h1-45H.
What are the key properties of N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine?
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine has a molecular weight of 944.24 g/mol, XLogP of 20.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine is sourced from PubChem (CID 147452405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).