N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine

C49H36N2S2 — CID 163484374

IUPACN-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
SMILESCC1(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc3)cc2)c2cccc3c2sc2ccccc23)C=CC=CC1
InChIInChI=1S/C49H36N2S2/c1-49(32-10-3-11-33-49)51(44-21-13-19-42-40-17-7-9-23-46(40)53-48(42)44)38-30-26-35(27-31-38)34-24-28-37(29-25-34)50(36-14-4-2-5-15-36)43-20-12-18-41-39-16-6-8-22-45(39)52-47(41)43/h2-32H,33H2,1H3
InChIKeyCHHMIFFIBLNANI-UHFFFAOYSA-N
MW716.98 g/mol
LogP14.97
Rot. Bonds7

About N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine

N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine (PubChem CID 163484374) has the molecular formula C49H36N2S2 and a molecular weight of 716.98 g/mol. Its IUPAC name is N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
PubChem CID163484374
Molecular FormulaC49H36N2S2
Molecular Weight716.98 g/mol
Exact Mass716.23
IUPAC NameN-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
SMILESCC1(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc3)cc2)c2cccc3c2sc2ccccc23)C=CC=CC1
InChIInChI=1S/C49H36N2S2/c1-49(32-10-3-11-33-49)51(44-21-13-19-42-40-17-7-9-23-46(40)53-48(42)44)38-30-26-35(27-31-38)34-24-28-37(29-25-34)50(36-14-4-2-5-15-36)43-20-12-18-41-39-16-6-8-22-45(39)52-47(41)43/h2-32H,33H2,1H3
InChIKeyCHHMIFFIBLNANI-UHFFFAOYSA-N
XLogP14.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.98
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405
7-N-dibenzothiophen-1-yl-7-N-(1-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine
CID 147887960
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-[4-[4-(N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(N-[4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)-naphthalen-1-ylamino]phenyl]phenyl]anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 143120722
N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenyldibenzothiophen-4-amine
CID 129085176
N-[4-(4-bromophenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 121327886
2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline
CID 167086442
N-phenyl-N-[4-[1-[4-(N-phenylanilino)phenyl]ethyl]phenyl]dibenzothiophen-4-amine
CID 168810720
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine?
The IUPAC name of N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine (CID 163484374) is N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine.
What is the SMILES notation for N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine?
The canonical SMILES for N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine is CC1(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc3)cc2)c2cccc3c2sc2ccccc23)C=CC=CC1.
What is the InChIKey of N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine?
The InChIKey is CHHMIFFIBLNANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N2S2/c1-49(32-10-3-11-33-49)51(44-21-13-19-42-40-17-7-9-23-46(40)53-48(42)44)38-30-26-35(27-31-38)34-24-28-37(29-25-34)50(36-14-4-2-5-15-36)43-20-12-18-41-39-16-6-8-22-45(39)52-47(41)43/h2-32H,33H2,1H3.
What are the key properties of N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine?
N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine has a molecular weight of 716.98 g/mol, XLogP of 14.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine is sourced from PubChem (CID 163484374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).