ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole

C37H51N — CID 145108251

IUPACethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole
SMILESC=C/C=C(\C=C/C)c1[nH]c(-c2ccccc2)c(-c2ccccc2)c1/C(C=C)=C/C=C.CC.CC.CC.CC
InChIInChI=1S/C29H27N.4C2H6/c1-5-15-22(8-4)26-27(23-18-11-9-12-19-23)29(25-20-13-10-14-21-25)30-28(26)24(16-6-2)17-7-3;4*1-2/h5-21,30H,1-2,4H2,3H3;4*1-2H3/b17-7-,22-15+,24-16+;;;;
InChIKeyOZUJWNHCXIUDBZ-YUSZBTFVSA-N
MW509.82 g/mol
LogP12.35
Rot. Bonds8

About ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole

ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole (PubChem CID 145108251) has the molecular formula C37H51N and a molecular weight of 509.82 g/mol. Its IUPAC name is ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole.

Molecular Properties

Compound Nameethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole
PubChem CID145108251
Molecular FormulaC37H51N
Molecular Weight509.82 g/mol
Exact Mass509.40
IUPAC Nameethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole
SMILESC=C/C=C(\C=C/C)c1[nH]c(-c2ccccc2)c(-c2ccccc2)c1/C(C=C)=C/C=C.CC.CC.CC.CC
InChIInChI=1S/C29H27N.4C2H6/c1-5-15-22(8-4)26-27(23-18-11-9-12-19-23)29(25-20-13-10-14-21-25)30-28(26)24(16-6-2)17-7-3;4*1-2/h5-21,30H,1-2,4H2,3H3;4*1-2H3/b17-7-,22-15+,24-16+;;;;
InChIKeyOZUJWNHCXIUDBZ-YUSZBTFVSA-N
XLogP12.35
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 512.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole with MolForge

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Related Compounds

5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,11,12-triphenyltetracene
CID 143060546
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
1,3-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-5-[(2E)-penta-2,4-dien-2-yl]-2-phenylbenzene
CID 174013774
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-(4-methylphenyl)benzene;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(3-phenylphenyl)benzene)
CID 142053995
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]benzene
CID 144938700
5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene
CID 144761623
2-(4-fluorophenyl)-4-hexa-2,4-dien-3-yl-5-hexa-1,3,5-trien-3-yl-1H-imidazole
CID 162282931
N-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-methylphenyl)-2-phenylnaphthalen-1-yl]phenyl]-N-phenyl-4-[(E)-2-phenylethenyl]aniline
CID 143539879
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine
CID 143743724
1,1'-biphenyl;ethane;prop-1-ene
CID 156726173
1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane
CID 144768780

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole?
The IUPAC name of ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole (CID 145108251) is ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole.
What is the SMILES notation for ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole?
The canonical SMILES for ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole is C=C/C=C(\C=C/C)c1[nH]c(-c2ccccc2)c(-c2ccccc2)c1/C(C=C)=C/C=C.CC.CC.CC.CC.
What is the InChIKey of ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole?
The InChIKey is OZUJWNHCXIUDBZ-YUSZBTFVSA-N. The full InChI is InChI=1S/C29H27N.4C2H6/c1-5-15-22(8-4)26-27(23-18-11-9-12-19-23)29(25-20-13-10-14-21-25)30-28(26)24(16-6-2)17-7-3;4*1-2/h5-21,30H,1-2,4H2,3H3;4*1-2H3/b17-7-,22-15+,24-16+;;;;.
What are the key properties of ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole?
ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole has a molecular weight of 509.82 g/mol, XLogP of 12.35, 8 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole is sourced from PubChem (CID 145108251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).