4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline

C54H41NO — CID 129301298

IUPAC4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline
SMILESC1#CCCC(c2ccc(N(C3=CC=C(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)CC3)C3=CC=C(c4ccc5oc6ccccc6c5c4)CC3)cc2)=C1
InChIInChI=1S/C54H41NO/c1-4-12-38(13-5-1)41-20-27-48(28-21-41)55(49-29-22-42(23-30-49)44-26-33-54-52(37-44)51-18-10-11-19-53(51)56-54)50-31-24-43(25-32-50)47-35-45(39-14-6-2-7-15-39)34-46(36-47)40-16-8-3-9-17-40/h2-3,6-11,13-22,24,26-29,31,33-37H,4,12,23,25,30,32H2
InChIKeyRZBWUGZXJDAXMG-UHFFFAOYSA-N
MW719.93 g/mol
LogP14.43
Rot. Bonds8

About 4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline

4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline (PubChem CID 129301298) has the molecular formula C54H41NO and a molecular weight of 719.93 g/mol. Its IUPAC name is 4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline.

Molecular Properties

Compound Name4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline
PubChem CID129301298
Molecular FormulaC54H41NO
Molecular Weight719.93 g/mol
Exact Mass719.32
IUPAC Name4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline
SMILESC1#CCCC(c2ccc(N(C3=CC=C(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)CC3)C3=CC=C(c4ccc5oc6ccccc6c5c4)CC3)cc2)=C1
InChIInChI=1S/C54H41NO/c1-4-12-38(13-5-1)41-20-27-48(28-21-41)55(49-29-22-42(23-30-49)44-26-33-54-52(37-44)51-18-10-11-19-53(51)56-54)50-31-24-43(25-32-50)47-35-45(39-14-6-2-7-15-39)34-46(36-47)40-16-8-3-9-17-40/h2-3,6-11,13-22,24,26-29,31,33-37H,4,12,23,25,30,32H2
InChIKeyRZBWUGZXJDAXMG-UHFFFAOYSA-N
XLogP14.43
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.93
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[3-(4-phenyldibenzofuran-2-yl)phenyl]phenyl]aniline
CID 129311258
N-(4-dibenzofuran-2-ylphenyl)-3,5-diphenyl-N-(4-phenylphenyl)aniline
CID 118405810
N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-phenyl-4-(5-phenylnaphtho[1,2-b][1]benzofuran-10-yl)aniline
CID 167143304
N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 118405736
N,N-bis(4-dibenzofuran-2-ylphenyl)-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]aniline
CID 58510590
N-dibenzofuran-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 121325419
3-N,3-N-bis(4-dibenzofuran-2-ylphenyl)-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118605075
N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline
CID 154947312
3-dibenzofuran-1-yl-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline
CID 170238372
N-(4-dibenzofuran-2-ylphenyl)-N-(3,5-diphenylphenyl)triphenylen-2-amine
CID 118214562
3-dibenzofuran-2-yl-N,N-bis(4-phenylphenyl)aniline
CID 121327922
N-(4-dibenzofuran-2-ylphenyl)-N-phenyldibenzofuran-2-amine
CID 90350985

Frequently Asked Questions

What is the IUPAC name of 4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline?
The IUPAC name of 4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline (CID 129301298) is 4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline.
What is the SMILES notation for 4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline?
The canonical SMILES for 4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline is C1#CCCC(c2ccc(N(C3=CC=C(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)CC3)C3=CC=C(c4ccc5oc6ccccc6c5c4)CC3)cc2)=C1.
What is the InChIKey of 4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline?
The InChIKey is RZBWUGZXJDAXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41NO/c1-4-12-38(13-5-1)41-20-27-48(28-21-41)55(49-29-22-42(23-30-49)44-26-33-54-52(37-44)51-18-10-11-19-53(51)56-54)50-31-24-43(25-32-50)47-35-45(39-14-6-2-7-15-39)34-46(36-47)40-16-8-3-9-17-40/h2-3,6-11,13-22,24,26-29,31,33-37H,4,12,23,25,30,32H2.
What are the key properties of 4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline?
4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline has a molecular weight of 719.93 g/mol, XLogP of 14.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohex-1-en-3-yn-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]aniline is sourced from PubChem (CID 129301298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).