4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline

C57H46N2S — CID 144815986

IUPAC4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline
SMILESC=C/C(=C\C)N(c1ccc(C2=CCCC=C2)cc1)c1ccc(-c2ccc(-n3c4ccc(-c5cccc6c5sc5ccccc56)cc4c4ccc(C)c(/C=C\C)c43)cc2)cc1
InChIInChI=1S/C57H46N2S/c1-5-14-48-38(4)21-35-51-53-37-43(49-18-13-19-52-50-17-11-12-20-55(50)60-57(49)52)28-36-54(53)59(56(48)51)47-33-26-42(27-34-47)41-24-31-46(32-25-41)58(44(6-2)7-3)45-29-22-40(23-30-45)39-15-9-8-10-16-39/h5-7,9,11-37H,2,8,10H2,1,3-4H3/b14-5-,44-7+
InChIKeyMGMSWZIFZBLFJP-CCWIUPQTSA-N
MW791.08 g/mol
LogP16.79
Rot. Bonds9

About 4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline

4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline (PubChem CID 144815986) has the molecular formula C57H46N2S and a molecular weight of 791.08 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline
PubChem CID144815986
Molecular FormulaC57H46N2S
Molecular Weight791.08 g/mol
Exact Mass790.34
IUPAC Name4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline
SMILESC=C/C(=C\C)N(c1ccc(C2=CCCC=C2)cc1)c1ccc(-c2ccc(-n3c4ccc(-c5cccc6c5sc5ccccc56)cc4c4ccc(C)c(/C=C\C)c43)cc2)cc1
InChIInChI=1S/C57H46N2S/c1-5-14-48-38(4)21-35-51-53-37-43(49-18-13-19-52-50-17-11-12-20-55(50)60-57(49)52)28-36-54(53)59(56(48)51)47-33-26-42(27-34-47)41-24-31-46(32-25-41)58(44(6-2)7-3)45-29-22-40(23-30-45)39-15-9-8-10-16-39/h5-7,9,11-37H,2,8,10H2,1,3-4H3/b14-5-,44-7+
InChIKeyMGMSWZIFZBLFJP-CCWIUPQTSA-N
XLogP16.79
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.08
LogP ≤ 516.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 145347742
3-(6-cyclohexa-1,5-dien-1-yldibenzothiophen-4-yl)-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]carbazole
CID 87157526
12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 163633492
3-[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]-9-phenylcarbazole;ethane
CID 145094277
4-[9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazol-3-yl]-N,N-diphenylaniline
CID 90131943
3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
CID 121449396
2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole
CID 122591922
3-cyclohexa-1,5-dien-1-yl-9-dibenzothiophen-1-ylcarbazole
CID 129111753
1-dibenzothiophen-4-yl-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 121323828
4-[4-(3-methyl-4-prop-1-enylnaphthalen-1-yl)phenyl]dibenzothiophene
CID 123178339
2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129087238
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-9-phenylcarbazol-3-amine
CID 170041721

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline (CID 144815986) is 4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline is C=C/C(=C\C)N(c1ccc(C2=CCCC=C2)cc1)c1ccc(-c2ccc(-n3c4ccc(-c5cccc6c5sc5ccccc56)cc4c4ccc(C)c(/C=C\C)c43)cc2)cc1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline?
The InChIKey is MGMSWZIFZBLFJP-CCWIUPQTSA-N. The full InChI is InChI=1S/C57H46N2S/c1-5-14-48-38(4)21-35-51-53-37-43(49-18-13-19-52-50-17-11-12-20-55(50)60-57(49)52)28-36-54(53)59(56(48)51)47-33-26-42(27-34-47)41-24-31-46(32-25-41)58(44(6-2)7-3)45-29-22-40(23-30-45)39-15-9-8-10-16-39/h5-7,9,11-37H,2,8,10H2,1,3-4H3/b14-5-,44-7+.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline?
4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline has a molecular weight of 791.08 g/mol, XLogP of 16.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[6-dibenzothiophen-4-yl-2-methyl-1-[(Z)-prop-1-enyl]carbazol-9-yl]phenyl]phenyl]-N-[(3E)-penta-1,3-dien-3-yl]aniline is sourced from PubChem (CID 144815986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).