4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline

C54H52N2 — CID 155471855

IUPAC4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline
SMILESC=Cc1c(/C=C(\CC)c2ccc(NC(=C)/C=C\C=C/C)c(C/C=C\C=C/C)c2)c2ccccc2n1-c1ccc2ccc(/C(C)=C/C=c3/ccccc3=C)cc2c1
InChIInChI=1S/C54H52N2/c1-8-12-14-16-24-47-36-46(32-34-52(47)55-41(7)22-15-13-9-2)42(10-3)38-51-50-25-19-20-26-54(50)56(53(51)11-4)49-33-31-44-29-30-45(35-48(44)37-49)40(6)27-28-43-23-18-17-21-39(43)5/h8-9,11-23,25-38,55H,4-5,7,10,24H2,1-3,6H3/b12-8-,13-9-,16-14-,22-15-,40-27+,42-38+,43-28-
InChIKeyXUDGGHDRUKLULV-YOFYKVJFSA-N
MW729.02 g/mol
LogP13.40
Rot. Bonds14

About 4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline

4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline (PubChem CID 155471855) has the molecular formula C54H52N2 and a molecular weight of 729.02 g/mol. Its IUPAC name is 4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline.

Molecular Properties

Compound Name4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline
PubChem CID155471855
Molecular FormulaC54H52N2
Molecular Weight729.02 g/mol
Exact Mass728.41
IUPAC Name4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline
SMILESC=Cc1c(/C=C(\CC)c2ccc(NC(=C)/C=C\C=C/C)c(C/C=C\C=C/C)c2)c2ccccc2n1-c1ccc2ccc(/C(C)=C/C=c3/ccccc3=C)cc2c1
InChIInChI=1S/C54H52N2/c1-8-12-14-16-24-47-36-46(32-34-52(47)55-41(7)22-15-13-9-2)42(10-3)38-51-50-25-19-20-26-54(50)56(53(51)11-4)49-33-31-44-29-30-45(35-48(44)37-49)40(6)27-28-43-23-18-17-21-39(43)5/h8-9,11-23,25-38,55H,4-5,7,10,24H2,1-3,6H3/b12-8-,13-9-,16-14-,22-15-,40-27+,42-38+,43-28-
InChIKeyXUDGGHDRUKLULV-YOFYKVJFSA-N
XLogP13.40
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.02
LogP ≤ 513.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline?
The IUPAC name of 4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline (CID 155471855) is 4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline.
What is the SMILES notation for 4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline?
The canonical SMILES for 4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline is C=Cc1c(/C=C(\CC)c2ccc(NC(=C)/C=C\C=C/C)c(C/C=C\C=C/C)c2)c2ccccc2n1-c1ccc2ccc(/C(C)=C/C=c3/ccccc3=C)cc2c1.
What is the InChIKey of 4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline?
The InChIKey is XUDGGHDRUKLULV-YOFYKVJFSA-N. The full InChI is InChI=1S/C54H52N2/c1-8-12-14-16-24-47-36-46(32-34-52(47)55-41(7)22-15-13-9-2)42(10-3)38-51-50-25-19-20-26-54(50)56(53(51)11-4)49-33-31-44-29-30-45(35-48(44)37-49)40(6)27-28-43-23-18-17-21-39(43)5/h8-9,11-23,25-38,55H,4-5,7,10,24H2,1-3,6H3/b12-8-,13-9-,16-14-,22-15-,40-27+,42-38+,43-28-.
What are the key properties of 4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline?
4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline has a molecular weight of 729.02 g/mol, XLogP of 13.40, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[2-ethenyl-1-[7-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]naphthalen-2-yl]indol-3-yl]but-1-en-2-yl]-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-[(2Z,4Z)-hexa-2,4-dienyl]aniline is sourced from PubChem (CID 155471855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).