ethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene

C60H58N2 — CID 144884438

IUPACethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene
SMILESC=C.C=C/C=C(\C=C/C)c1ccc(-n2c3c(c4cccc(/C(C=C)=C/c5c(C)n(-c6cc(CC)cc(-c7ccccc7)c6)c6ccccc56)c42)C=CCC=C3)cc1.C=C/C=C\C
InChIInChI=1S/C53H46N2.C5H8.C2H4/c1-6-19-40(20-7-2)42-29-31-44(32-30-42)55-52-27-15-11-14-23-47(52)49-26-18-25-46(53(49)55)39(9-4)36-50-37(5)54(51-28-17-16-24-48(50)51)45-34-38(8-3)33-43(35-45)41-21-12-10-13-22-41;1-3-5-4-2;1-2/h6-7,9-10,12-36H,1,4,8,11H2,2-3,5H3;3-5H,1H2,2H3;1-2H2/b20-7-,39-36+,40-19+;5-4-;
InChIKeyZQMMMXDELHFGAM-OFRUJAJPSA-N
MW807.14 g/mol
LogP16.97
Rot. Bonds11

About ethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene

ethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene (PubChem CID 144884438) has the molecular formula C60H58N2 and a molecular weight of 807.14 g/mol. Its IUPAC name is ethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Nameethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene
PubChem CID144884438
Molecular FormulaC60H58N2
Molecular Weight807.14 g/mol
Exact Mass806.46
IUPAC Nameethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene
SMILESC=C.C=C/C=C(\C=C/C)c1ccc(-n2c3c(c4cccc(/C(C=C)=C/c5c(C)n(-c6cc(CC)cc(-c7ccccc7)c6)c6ccccc56)c42)C=CCC=C3)cc1.C=C/C=C\C
InChIInChI=1S/C53H46N2.C5H8.C2H4/c1-6-19-40(20-7-2)42-29-31-44(32-30-42)55-52-27-15-11-14-23-47(52)49-26-18-25-46(53(49)55)39(9-4)36-50-37(5)54(51-28-17-16-24-48(50)51)45-34-38(8-3)33-43(35-45)41-21-12-10-13-22-41;1-3-5-4-2;1-2/h6-7,9-10,12-36H,1,4,8,11H2,2-3,5H3;3-5H,1H2,2H3;1-2H2/b20-7-,39-36+,40-19+;5-4-;
InChIKeyZQMMMXDELHFGAM-OFRUJAJPSA-N
XLogP16.97
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.14
LogP ≤ 516.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene with MolForge

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Related Compounds

9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-3-[(1E)-1-(2-methyl-1-phenylindol-3-yl)buta-1,3-dien-2-yl]carbazole
CID 144976611
1-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzene;1-methyl-4-phenylbenzene;[4-(4-methylphenyl)phenyl]-(4-phenylphenyl)phosphane
CID 143743025
N-[4-(8H-cyclohepta[b]indol-5-yl)phenyl]-N-cyclohexa-1,5-dien-1-yl-4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1,2,4-triazol-3-yl]aniline
CID 143825122
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
3-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-2-methyl-8,9-dihydro-1-benzazonin-9-yl]-9-(3-phenylphenyl)carbazole
CID 156510474
N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-[4-(2-methyl-3-phenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-4-phenylaniline
CID 142312572
N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline
CID 142363433
3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 142521124
3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane
CID 145212458
6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 142512895
3-cyclohexa-1,5-dien-1-yl-6-[8-[(2Z,4E)-hepta-2,4-dien-4-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-1-yl]-1-phenyl-9-(3-phenylphenyl)carbazole;ethane
CID 145109902
1-ethyl-3-[(3E,5E)-hepta-1,3,5-trien-4-yl]benzene
CID 145212494

Frequently Asked Questions

What is the IUPAC name of ethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene?
The IUPAC name of ethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene (CID 144884438) is ethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene.
What is the SMILES notation for ethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene?
The canonical SMILES for ethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene is C=C.C=C/C=C(\C=C/C)c1ccc(-n2c3c(c4cccc(/C(C=C)=C/c5c(C)n(-c6cc(CC)cc(-c7ccccc7)c6)c6ccccc56)c42)C=CCC=C3)cc1.C=C/C=C\C.
What is the InChIKey of ethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene?
The InChIKey is ZQMMMXDELHFGAM-OFRUJAJPSA-N. The full InChI is InChI=1S/C53H46N2.C5H8.C2H4/c1-6-19-40(20-7-2)42-29-31-44(32-30-42)55-52-27-15-11-14-23-47(52)49-26-18-25-46(53(49)55)39(9-4)36-50-37(5)54(51-28-17-16-24-48(50)51)45-34-38(8-3)33-43(35-45)41-21-12-10-13-22-41;1-3-5-4-2;1-2/h6-7,9-10,12-36H,1,4,8,11H2,2-3,5H3;3-5H,1H2,2H3;1-2H2/b20-7-,39-36+,40-19+;5-4-;.
What are the key properties of ethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene?
ethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene has a molecular weight of 807.14 g/mol, XLogP of 16.97, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene is sourced from PubChem (CID 144884438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).