N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline

C45H32N2OS2 — CID 166960178

IUPACN-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline
SMILESC1=CC2C=C(c3ccc(N(C4=CCC(c5nc6ccccc6o5)C=C4)c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)cc3)SC2C=C1
InChIInChI=1S/C45H32N2OS2/c1-5-11-41-33(7-1)28-44(49-41)30-15-22-35(23-16-30)47(36-24-17-31(18-25-36)45-46-39-9-3-4-10-40(39)48-45)34-20-13-29(14-21-34)32-19-26-43-38(27-32)37-8-2-6-12-42(37)50-43/h1-17,19-28,31,33,41H,18H2
InChIKeyUKFCNGUGCIBOTL-UHFFFAOYSA-N
MW680.90 g/mol
LogP12.83
Rot. Bonds6

About N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline

N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline (PubChem CID 166960178) has the molecular formula C45H32N2OS2 and a molecular weight of 680.90 g/mol. Its IUPAC name is N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline.

Molecular Properties

Compound NameN-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline
PubChem CID166960178
Molecular FormulaC45H32N2OS2
Molecular Weight680.90 g/mol
Exact Mass680.20
IUPAC NameN-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline
SMILESC1=CC2C=C(c3ccc(N(C4=CCC(c5nc6ccccc6o5)C=C4)c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)cc3)SC2C=C1
InChIInChI=1S/C45H32N2OS2/c1-5-11-41-33(7-1)28-44(49-41)30-15-22-35(23-16-30)47(36-24-17-31(18-25-36)45-46-39-9-3-4-10-40(39)48-45)34-20-13-29(14-21-34)32-19-26-43-38(27-32)37-8-2-6-12-42(37)50-43/h1-17,19-28,31,33,41H,18H2
InChIKeyUKFCNGUGCIBOTL-UHFFFAOYSA-N
XLogP12.83
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline with MolForge

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Related Compounds

N-[(4R)-4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-4-naphthalen-2-ylaniline
CID 166960096
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline
CID 129311289
4-cyclohexa-2,4-dien-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,5-dien-1-yl)-N-(4-dibenzofuran-2-ylphenyl)aniline
CID 144583029
4-dibenzofuran-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline;4-dibenzothiophen-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline
CID 157275659
N-[4-(2-carbazol-9-ylphenyl)cyclohexa-1,5-dien-1-yl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 155396661
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N-[4-(1-benzofuran-2-yl)phenyl]-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-4-phenylaniline
CID 164744697
N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 175613470
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline
CID 118214585
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129085217
N-dibenzothiophen-2-yl-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)dibenzothiophen-3-amine
CID 170031847
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059

Frequently Asked Questions

What is the IUPAC name of N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline?
The IUPAC name of N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline (CID 166960178) is N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline.
What is the SMILES notation for N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline?
The canonical SMILES for N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline is C1=CC2C=C(c3ccc(N(C4=CCC(c5nc6ccccc6o5)C=C4)c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)cc3)SC2C=C1.
What is the InChIKey of N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline?
The InChIKey is UKFCNGUGCIBOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2OS2/c1-5-11-41-33(7-1)28-44(49-41)30-15-22-35(23-16-30)47(36-24-17-31(18-25-36)45-46-39-9-3-4-10-40(39)48-45)34-20-13-29(14-21-34)32-19-26-43-38(27-32)37-8-2-6-12-42(37)50-43/h1-17,19-28,31,33,41H,18H2.
What are the key properties of N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline?
N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline has a molecular weight of 680.90 g/mol, XLogP of 12.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline is sourced from PubChem (CID 166960178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).