9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene

C69H52 — CID 145267303

IUPAC9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene
SMILESC/C=C\C(=C/CC)c1cc2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6cc(C7=CCCC=C7)c7ccccc7c6c5)c5ccccc45)c4ccccc34)cc2c2c1C=CCC2
InChIInChI=1S/C69H52/c1-3-20-44(21-4-2)62-40-46-36-38-48(42-64(46)52-26-10-8-24-50(52)62)66-54-28-12-16-32-58(54)68(59-33-17-13-29-55(59)66)69-60-34-18-14-30-56(60)67(57-31-15-19-35-61(57)69)49-39-37-47-41-63(45-22-6-5-7-23-45)51-25-9-11-27-53(51)65(47)43-49/h3,6,8-9,11-25,27-43H,4-5,7,10,26H2,1-2H3/b20-3-,44-21+
InChIKeyWQLNCDWZUANCDG-HXQNAYJVSA-N
MW881.17 g/mol
LogP19.82
Rot. Bonds7

About 9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene

9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene (PubChem CID 145267303) has the molecular formula C69H52 and a molecular weight of 881.17 g/mol. Its IUPAC name is 9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene.

Molecular Properties

Compound Name9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene
PubChem CID145267303
Molecular FormulaC69H52
Molecular Weight881.17 g/mol
Exact Mass880.41
IUPAC Name9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene
SMILESC/C=C\C(=C/CC)c1cc2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6cc(C7=CCCC=C7)c7ccccc7c6c5)c5ccccc45)c4ccccc34)cc2c2c1C=CCC2
InChIInChI=1S/C69H52/c1-3-20-44(21-4-2)62-40-46-36-38-48(42-64(46)52-26-10-8-24-50(52)62)66-54-28-12-16-32-58(54)68(59-33-17-13-29-55(59)66)69-60-34-18-14-30-56(60)67(57-31-15-19-35-61(57)69)49-39-37-47-41-63(45-22-6-5-7-23-45)51-25-9-11-27-53(51)65(47)43-49/h3,6,8-9,11-25,27-43H,4-5,7,10,26H2,1-2H3/b20-3-,44-21+
InChIKeyWQLNCDWZUANCDG-HXQNAYJVSA-N
XLogP19.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.17
LogP ≤ 519.82
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

3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline
CID 144906503
9-(3,5-diphenylphenyl)-10-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-phenylphenyl]anthracene
CID 145174551
8-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-3-yl]-9,10-diphenylfluoranthene
CID 145376392
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
2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene
CID 143535661
2-(7,8-dihydrophenanthren-3-yl)-6-phenanthren-3-yl-9,10-diphenylanthracene
CID 59766384
ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-10-naphthalen-2-ylanthracene
CID 143094204
5-[10-(3-naphthalen-2-ylphenyl)-1,2-dihydroanthracen-9-yl]benzo[c]phenanthrene
CID 143811534
7-(4-cyclohexa-1,5-dien-1-ylnaphthalen-1-yl)-2-methyl-1-(2-methylphenyl)naphthalene
CID 145064111
2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene
CID 143617555
ethane;9-[3-(3-ethenyl-4-ethyl-5,6-dihydronaphthalen-1-yl)phenyl]-10-(4-phenanthren-9-ylphenyl)anthracene
CID 143848419
6,7-dimethyl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.018,23]octacosa-1(28),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene;23,30-diphenylnonacyclo[19.14.1.02,19.04,17.05,10.011,16.022,31.024,29.032,36]hexatriaconta-1(36),2,4(17),5(10),6,11,13,15,18,20,22,24,26,28,30,32,34-heptadecaene;phosphinous acid
CID 143940944

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene?
The IUPAC name of 9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene (CID 145267303) is 9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene.
What is the SMILES notation for 9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene?
The canonical SMILES for 9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene is C/C=C\C(=C/CC)c1cc2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6cc(C7=CCCC=C7)c7ccccc7c6c5)c5ccccc45)c4ccccc34)cc2c2c1C=CCC2.
What is the InChIKey of 9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene?
The InChIKey is WQLNCDWZUANCDG-HXQNAYJVSA-N. The full InChI is InChI=1S/C69H52/c1-3-20-44(21-4-2)62-40-46-36-38-48(42-64(46)52-26-10-8-24-50(52)62)66-54-28-12-16-32-58(54)68(59-33-17-13-29-55(59)66)69-60-34-18-14-30-56(60)67(57-31-15-19-35-61(57)69)49-39-37-47-41-63(45-22-6-5-7-23-45)51-25-9-11-27-53(51)65(47)43-49/h3,6,8-9,11-25,27-43H,4-5,7,10,26H2,1-2H3/b20-3-,44-21+.
What are the key properties of 9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene?
9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene has a molecular weight of 881.17 g/mol, XLogP of 19.82, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,5-dien-1-yl-3-[10-[10-[9-[(2Z,4E)-hepta-2,4-dien-4-yl]-5,6-dihydrophenanthren-3-yl]anthracen-9-yl]anthracen-9-yl]phenanthrene is sourced from PubChem (CID 145267303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).