N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine

C49H36N2S2 — CID 167093363

IUPACN-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
SMILESC=C/C=C(\C=C/C)N(c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C49H36N2S2/c1-3-12-36(13-4-2)50(40-28-30-44-42-16-8-10-18-46(42)52-48(44)32-40)38-24-20-34(21-25-38)35-22-26-39(27-23-35)51(37-14-6-5-7-15-37)41-29-31-45-43-17-9-11-19-47(43)53-49(45)33-41/h3-33H,1H2,2H3/b13-4-,36-12+
InChIKeyPHWLGMDUCBMHQH-JELDEAOBSA-N
MW716.98 g/mol
LogP15.34
Rot. Bonds9

About N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine

N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine (PubChem CID 167093363) has the molecular formula C49H36N2S2 and a molecular weight of 716.98 g/mol. Its IUPAC name is N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
PubChem CID167093363
Molecular FormulaC49H36N2S2
Molecular Weight716.98 g/mol
Exact Mass716.23
IUPAC NameN-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
SMILESC=C/C=C(\C=C/C)N(c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C49H36N2S2/c1-3-12-36(13-4-2)50(40-28-30-44-42-16-8-10-18-46(42)52-48(44)32-40)38-24-20-34(21-25-38)35-22-26-39(27-23-35)51(37-14-6-5-7-15-37)41-29-31-45-43-17-9-11-19-47(43)53-49(45)33-41/h3-33H,1H2,2H3/b13-4-,36-12+
InChIKeyPHWLGMDUCBMHQH-JELDEAOBSA-N
XLogP15.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.98
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]benzene-1,3-diamine;ethane;(3Z)-penta-1,3-diene
CID 145448362
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
ethane;N-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-naphthalen-1-ylamino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 144918413
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline
CID 143789857
4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
7-N-dibenzothiophen-3-yl-3-N,3-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-3,7-diamine
CID 146573933
3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine
CID 121327972
N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene
CID 143613345
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
4-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylanilino)-N-methylanilino]phenol
CID 143685205
N-[4-[4-(N-dibenzothiophen-3-yl-4-phenylanilino)phenyl]phenyl]-N,7-diphenyl-[1]benzothiolo[2,3-b]carbazol-10-amine;ethane;(3Z)-penta-1,3-diene;toluene
CID 145272985

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine?
The IUPAC name of N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine (CID 167093363) is N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine.
What is the SMILES notation for N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine?
The canonical SMILES for N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine is C=C/C=C(\C=C/C)N(c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)cc2)cc1)c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine?
The InChIKey is PHWLGMDUCBMHQH-JELDEAOBSA-N. The full InChI is InChI=1S/C49H36N2S2/c1-3-12-36(13-4-2)50(40-28-30-44-42-16-8-10-18-46(42)52-48(44)32-40)38-24-20-34(21-25-38)35-22-26-39(27-23-35)51(37-14-6-5-7-15-37)41-29-31-45-43-17-9-11-19-47(43)53-49(45)33-41/h3-33H,1H2,2H3/b13-4-,36-12+.
What are the key properties of N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine?
N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine has a molecular weight of 716.98 g/mol, XLogP of 15.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine is sourced from PubChem (CID 167093363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).