(Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine

C54H46N2OS — CID 138618697

IUPAC(Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine
SMILESC=C(/N=C(\C=C(/N)c1cccc(-c2cccc3c2sc2ccccc23)c1)c1ccccc1)C1=C2c3cc(C4=CC=C(C5C=CC(C)CC5)CC4)ccc3OC2CC=C1
InChIInChI=1S/C54H46N2OS/c1-34-21-23-36(24-22-34)37-25-27-38(28-26-37)40-29-30-50-47(32-40)53-43(16-10-19-51(53)57-50)35(2)56-49(39-11-4-3-5-12-39)33-48(55)42-14-8-13-41(31-42)44-17-9-18-46-45-15-6-7-20-52(45)58-54(44)46/h3-18,20-21,23,25,27,29-34,36,51H,2,19,22,24,26,28,55H2,1H3/b48-33-,56-49+
InChIKeyYSDDFJBKWJQRLH-KNWNFZGDSA-N
MW771.04 g/mol
LogP13.90
Rot. Bonds8

About (Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine

(Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine (PubChem CID 138618697) has the molecular formula C54H46N2OS and a molecular weight of 771.04 g/mol. Its IUPAC name is (Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine
PubChem CID138618697
Molecular FormulaC54H46N2OS
Molecular Weight771.04 g/mol
Exact Mass770.33
IUPAC Name(Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine
SMILESC=C(/N=C(\C=C(/N)c1cccc(-c2cccc3c2sc2ccccc23)c1)c1ccccc1)C1=C2c3cc(C4=CC=C(C5C=CC(C)CC5)CC4)ccc3OC2CC=C1
InChIInChI=1S/C54H46N2OS/c1-34-21-23-36(24-22-34)37-25-27-38(28-26-37)40-29-30-50-47(32-40)53-43(16-10-19-51(53)57-50)35(2)56-49(39-11-4-3-5-12-39)33-48(55)42-14-8-13-41(31-42)44-17-9-18-46-45-15-6-7-20-52(45)58-54(44)46/h3-18,20-21,23,25,27,29-34,36,51H,2,19,22,24,26,28,55H2,1H3/b48-33-,56-49+
InChIKeyYSDDFJBKWJQRLH-KNWNFZGDSA-N
XLogP13.90
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.04
LogP ≤ 513.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine with MolForge

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Related Compounds

(E)-3-dibenzothiophen-1-yl-N-[1-(3-methylcyclohexa-1,5-dien-1-yl)ethenyl]-1-(3-phenylphenyl)but-2-en-1-imine
CID 145017085
4-(4-prop-1-en-2-ylphenyl)dibenzothiophene
CID 142405934
CID 159617411
CID 159617411
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4-[3-[3-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]phenyl]dibenzothiophene
CID 118346451
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
6-(4-dibenzothiophen-4-ylphenyl)-2,3-diphenylquinoxaline
CID 165098690
4-[2-(4-dibenzothiophen-4-yl-2-triphenylen-2-ylphenyl)-5-triphenylen-2-ylphenyl]-6-phenyldibenzothiophene
CID 146655582
2-dibenzothiophen-4-yl-4-[4-[11-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 165151379
3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 134492219
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-amine;1-methyl-4-phenylbenzene
CID 144661523

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine?
The IUPAC name of (Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine (CID 138618697) is (Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine.
What is the SMILES notation for (Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine?
The canonical SMILES for (Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine is C=C(/N=C(\C=C(/N)c1cccc(-c2cccc3c2sc2ccccc23)c1)c1ccccc1)C1=C2c3cc(C4=CC=C(C5C=CC(C)CC5)CC4)ccc3OC2CC=C1.
What is the InChIKey of (Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine?
The InChIKey is YSDDFJBKWJQRLH-KNWNFZGDSA-N. The full InChI is InChI=1S/C54H46N2OS/c1-34-21-23-36(24-22-34)37-25-27-38(28-26-37)40-29-30-50-47(32-40)53-43(16-10-19-51(53)57-50)35(2)56-49(39-11-4-3-5-12-39)33-48(55)42-14-8-13-41(31-42)44-17-9-18-46-45-15-6-7-20-52(45)58-54(44)46/h3-18,20-21,23,25,27,29-34,36,51H,2,19,22,24,26,28,55H2,1H3/b48-33-,56-49+.
What are the key properties of (Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine?
(Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine has a molecular weight of 771.04 g/mol, XLogP of 13.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-dibenzothiophen-4-ylphenyl)-3-[1-[8-[4-(4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-dien-1-yl]-4,4a-dihydrodibenzofuran-1-yl]ethenylimino]-3-phenylprop-1-en-1-amine is sourced from PubChem (CID 138618697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).