4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene

C83H56 — CID 145348035

IUPAC4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene
SMILESC/C=C\C=C/C=C/c1c2ccccc2c(-c2cccc3c2ccc2cc4ccccc4cc23)c2ccccc12.c1ccc2cc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)ccc2c1
InChIInChI=1S/C44H28.C39H28/c1-4-12-32-25-35(20-17-29(32)9-1)36-23-24-41-42(28-36)44(38-22-19-31-11-3-6-14-34(31)27-38)40-16-8-7-15-39(40)43(41)37-21-18-30-10-2-5-13-33(30)26-37;1-2-3-4-5-6-16-30-31-17-9-11-19-35(31)39(36-20-12-10-18-32(30)36)37-22-13-21-33-34(37)24-23-29-25-27-14-7-8-15-28(27)26-38(29)33/h1-28H;2-26H,1H3/b;3-2-,5-4-,16-6+
InChIKeyJJDXJUFTPOYWPX-KSJMLMLOSA-N
MW1053.36 g/mol
LogP23.72
Rot. Bonds7

About 4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene

4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene (PubChem CID 145348035) has the molecular formula C83H56 and a molecular weight of 1053.36 g/mol. Its IUPAC name is 4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene.

Molecular Properties

Compound Name4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene
PubChem CID145348035
Molecular FormulaC83H56
Molecular Weight1053.36 g/mol
Exact Mass1052.44
IUPAC Name4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene
SMILESC/C=C\C=C/C=C/c1c2ccccc2c(-c2cccc3c2ccc2cc4ccccc4cc23)c2ccccc12.c1ccc2cc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)ccc2c1
InChIInChI=1S/C44H28.C39H28/c1-4-12-32-25-35(20-17-29(32)9-1)36-23-24-41-42(28-36)44(38-22-19-31-11-3-6-14-34(31)27-38)40-16-8-7-15-39(40)43(41)37-21-18-30-10-2-5-13-33(30)26-37;1-2-3-4-5-6-16-30-31-17-9-11-19-35(31)39(36-20-12-10-18-32(30)36)37-22-13-21-33-34(37)24-23-29-25-27-14-7-8-15-28(27)26-38(29)33/h1-28H;2-26H,1H3/b;3-2-,5-4-,16-6+
InChIKeyJJDXJUFTPOYWPX-KSJMLMLOSA-N
XLogP23.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.36
LogP ≤ 523.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)benzo[a]anthracene
CID 122368009
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-5-[5-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]thiophen-2-yl]thiophene
CID 118910452
4-[9-naphthalen-2-yl-10-(3-naphthalen-2-ylphenyl)anthracen-2-yl]benzo[a]anthracene
CID 156676923
7-naphthalen-2-yl-4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene
CID 59412736
4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]anthracene;4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3-naphthalen-1-ylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(3-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene
CID 158321046
4-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)benzo[a]anthracene;4-(10-naphthalen-2-yl-9-phenylanthracen-2-yl)benzo[a]anthracene;4-[9-naphthalen-1-yl-10-(3-phenylphenyl)anthracen-2-yl]benzo[a]anthracene;4-[10-naphthalen-1-yl-9-(3-phenylphenyl)anthracen-2-yl]benzo[a]anthracene
CID 162211913
9-naphthalen-2-yl-10-phenanthren-2-yl-2,6-diphenylanthracene;9-naphthalen-1-yl-10-phenanthren-3-yl-2-phenylanthracene;10-naphthalen-1-yl-9-phenanthren-3-yl-2-phenylanthracene;10-naphthalen-2-yl-9-phenanthren-2-yl-2-phenylanthracene
CID 161355195
4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene;5-(10-naphthalen-2-ylanthracen-9-yl)benzo[c]phenanthrene;2-(10-naphthalen-2-ylanthracen-9-yl)triphenylene
CID 159591675
2,9-dinaphthalen-2-yl-10-(2-naphthalen-1-ylphenyl)anthracene
CID 58322851
7-anthracen-2-yl-4-[4-[7-(7-anthracen-2-ylbenzo[a]anthracen-4-yl)benzo[a]anthracen-4-yl]benzo[a]anthracen-7-yl]benzo[a]anthracene
CID 59412700
10-naphthalen-2-yl-9-(2-phenanthren-9-ylphenyl)-2-phenylanthracene
CID 58322690
10-naphthalen-1-yl-9-naphthalen-2-yl-2-(4-phenylphenyl)anthracene
CID 59766348

Frequently Asked Questions

What is the IUPAC name of 4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene?
The IUPAC name of 4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene (CID 145348035) is 4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene.
What is the SMILES notation for 4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene?
The canonical SMILES for 4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene is C/C=C\C=C/C=C/c1c2ccccc2c(-c2cccc3c2ccc2cc4ccccc4cc23)c2ccccc12.c1ccc2cc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)ccc2c1.
What is the InChIKey of 4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene?
The InChIKey is JJDXJUFTPOYWPX-KSJMLMLOSA-N. The full InChI is InChI=1S/C44H28.C39H28/c1-4-12-32-25-35(20-17-29(32)9-1)36-23-24-41-42(28-36)44(38-22-19-31-11-3-6-14-34(31)27-38)40-16-8-7-15-39(40)43(41)37-21-18-30-10-2-5-13-33(30)26-37;1-2-3-4-5-6-16-30-31-17-9-11-19-35(31)39(36-20-12-10-18-32(30)36)37-22-13-21-33-34(37)24-23-29-25-27-14-7-8-15-28(27)26-38(29)33/h1-28H;2-26H,1H3/b;3-2-,5-4-,16-6+.
What are the key properties of 4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene?
4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene has a molecular weight of 1053.36 g/mol, XLogP of 23.72, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]anthracen-9-yl]benzo[a]anthracene;2,9,10-trinaphthalen-2-ylanthracene is sourced from PubChem (CID 145348035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).