(1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine

C49H45N3S — CID 144806196

IUPAC(1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine
SMILESC/C=C\C=C(/N)c1ccc(-c2cc(/C(=C(C(=N/CN)\c3ccccc3)/C(C)C)c3ccccc3C)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C49H45N3S/c1-5-6-22-44(51)35-26-24-34(25-27-35)37-28-38(41-20-14-21-43-42-19-12-13-23-45(42)53-49(41)43)30-39(29-37)47(40-18-11-10-15-33(40)4)46(32(2)3)48(52-31-50)36-16-8-7-9-17-36/h5-30,32H,31,50-51H2,1-4H3/b6-5-,44-22-,47-46+,52-48-
InChIKeySHCVYTOCFDCHQH-PPQVYDMUSA-N
MW707.99 g/mol
LogP12.44
Rot. Bonds10

About (1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine

(1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine (PubChem CID 144806196) has the molecular formula C49H45N3S and a molecular weight of 707.99 g/mol. Its IUPAC name is (1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine
PubChem CID144806196
Molecular FormulaC49H45N3S
Molecular Weight707.99 g/mol
Exact Mass707.33
IUPAC Name(1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine
SMILESC/C=C\C=C(/N)c1ccc(-c2cc(/C(=C(C(=N/CN)\c3ccccc3)/C(C)C)c3ccccc3C)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C49H45N3S/c1-5-6-22-44(51)35-26-24-34(25-27-35)37-28-38(41-20-14-21-43-42-19-12-13-23-45(42)53-49(41)43)30-39(29-37)47(40-18-11-10-15-33(40)4)46(32(2)3)48(52-31-50)36-16-8-7-9-17-36/h5-30,32H,31,50-51H2,1-4H3/b6-5-,44-22-,47-46+,52-48-
InChIKeySHCVYTOCFDCHQH-PPQVYDMUSA-N
XLogP12.44
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.99
LogP ≤ 512.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methyl-5-phenylphenyl)dibenzothiophene
CID 129266975
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-[4-(3-methyl-4-prop-1-enylnaphthalen-1-yl)phenyl]dibenzothiophene
CID 123178339
4-(3-bromo-5-phenylphenyl)dibenzothiophene
CID 142380549
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620
N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383274
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397381
4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine
CID 146557844
4-(3-methylphenyl)dibenzothiophene;4-methyl-6-phenyldibenzothiophene;4-(3-methylphenyl)-6-phenyldibenzothiophene;4-(4-methylphenyl)-6-phenyldibenzothiophene;4-methyl-6-(4-phenylphenyl)dibenzothiophene;4-(3-methylphenyl)-6-(4-phenylphenyl)dibenzothiophene
CID 163715242
(1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine
CID 142453273

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine?
The IUPAC name of (1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine (CID 144806196) is (1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine is C/C=C\C=C(/N)c1ccc(-c2cc(/C(=C(C(=N/CN)\c3ccccc3)/C(C)C)c3ccccc3C)cc(-c3cccc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of (1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine?
The InChIKey is SHCVYTOCFDCHQH-PPQVYDMUSA-N. The full InChI is InChI=1S/C49H45N3S/c1-5-6-22-44(51)35-26-24-34(25-27-35)37-28-38(41-20-14-21-43-42-19-12-13-23-45(42)53-49(41)43)30-39(29-37)47(40-18-11-10-15-33(40)4)46(32(2)3)48(52-31-50)36-16-8-7-9-17-36/h5-30,32H,31,50-51H2,1-4H3/b6-5-,44-22-,47-46+,52-48-.
What are the key properties of (1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine?
(1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine has a molecular weight of 707.99 g/mol, XLogP of 12.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-1-[4-[3-[(E)-2-[(Z)-N-(aminomethyl)-C-phenylcarbonimidoyl]-3-methyl-1-(2-methylphenyl)but-1-enyl]-5-dibenzothiophen-4-ylphenyl]phenyl]penta-1,3-dien-1-amine is sourced from PubChem (CID 144806196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).