(2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline

C54H51N — CID 154955028

IUPAC(2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline
SMILESC=C/C=C(\C=C)C1(c2ccccc2)C(=C/C)/C(=C\CC)N(c2cccc3c2/C(=C/C)C(=C)C3(/C(C)=C/C)c2ccccc2)c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C54H51N/c1-9-25-42(12-4)54(44-31-22-17-23-32-44)46(14-6)49(26-10-2)55(50-36-35-41(37-48(50)54)40-27-18-15-19-28-40)51-34-24-33-47-52(51)45(13-5)39(8)53(47,38(7)11-3)43-29-20-16-21-30-43/h9,11-37H,1,4,8,10H2,2-3,5-7H3/b38-11+,42-25+,45-13+,46-14+,49-26+
InChIKeyRLRNKZBXUMEWBO-GHCYIDATSA-N
MW714.01 g/mol
LogP14.56
Rot. Bonds9

About (2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline

(2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline (PubChem CID 154955028) has the molecular formula C54H51N and a molecular weight of 714.01 g/mol. Its IUPAC name is (2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline.

Molecular Properties

Compound Name(2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline
PubChem CID154955028
Molecular FormulaC54H51N
Molecular Weight714.01 g/mol
Exact Mass713.40
IUPAC Name(2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline
SMILESC=C/C=C(\C=C)C1(c2ccccc2)C(=C/C)/C(=C\CC)N(c2cccc3c2/C(=C/C)C(=C)C3(/C(C)=C/C)c2ccccc2)c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C54H51N/c1-9-25-42(12-4)54(44-31-22-17-23-32-44)46(14-6)49(26-10-2)55(50-36-35-41(37-48(50)54)40-27-18-15-19-28-40)51-34-24-33-47-52(51)45(13-5)39(8)53(47,38(7)11-3)43-29-20-16-21-30-43/h9,11-37H,1,4,8,10H2,2-3,5-7H3/b38-11+,42-25+,45-13+,46-14+,49-26+
InChIKeyRLRNKZBXUMEWBO-GHCYIDATSA-N
XLogP14.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.01
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline with MolForge

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Related Compounds

1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine
CID 123697271
3-[3-(4-ethylphenyl)phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-9-phenylfluorene
CID 142385277
2,7,9,9-tetraphenyl-10-(9,9'-spirobi[fluorene]-1-yl)acridine
CID 168750131
9-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-phenanthren-9-ylphenyl)-9-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]fluoren-2-amine
CID 155304857
10-[4-[3-[3-[4-(9,9-diphenylacridin-10-yl)phenyl]phenyl]phenyl]phenyl]-9,9-diphenylacridine
CID 59470076
2-phenyl-10,10'-bis(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 118465104
[6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane
CID 144782049
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-N-(2-phenylphenyl)indeno[1,2-c]pyridin-1-amine
CID 126548497
bicyclo[3.1.0]hexa-1(6),2,4-triene;but-1-ene
CID 23063595
2-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 158956061
2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-[(3E)-3-ethylidene-1-methyl-2-methylidene-1-phenylinden-4-yl]-6-phenyl-1,3,5-triazine
CID 154613613
9-ethyl-9-phenyl-10-(4-phenylphenyl)acridine
CID 71004140

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline?
The IUPAC name of (2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline (CID 154955028) is (2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline.
What is the SMILES notation for (2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline?
The canonical SMILES for (2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline is C=C/C=C(\C=C)C1(c2ccccc2)C(=C/C)/C(=C\CC)N(c2cccc3c2/C(=C/C)C(=C)C3(/C(C)=C/C)c2ccccc2)c2ccc(-c3ccccc3)cc21.
What is the InChIKey of (2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline?
The InChIKey is RLRNKZBXUMEWBO-GHCYIDATSA-N. The full InChI is InChI=1S/C54H51N/c1-9-25-42(12-4)54(44-31-22-17-23-32-44)46(14-6)49(26-10-2)55(50-36-35-41(37-48(50)54)40-27-18-15-19-28-40)51-34-24-33-47-52(51)45(13-5)39(8)53(47,38(7)11-3)43-29-20-16-21-30-43/h9,11-37H,1,4,8,10H2,2-3,5-7H3/b38-11+,42-25+,45-13+,46-14+,49-26+.
What are the key properties of (2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline?
(2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline has a molecular weight of 714.01 g/mol, XLogP of 14.56, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline is sourced from PubChem (CID 154955028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).