9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene

C52H44 — CID 123648265

IUPAC9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene
SMILESC1=CC2C=CC=C(C3=CC=C(C=CC4=CC=C(C5=c6ccccc6=C(C6=Cc7ccccc7C7C=CC=CC67)C6C=CC=CC56)CC4)CC3)C2C=C1
InChIInChI=1S/C52H44/c1-3-15-41-37(12-1)14-11-23-42(41)38-30-26-35(27-31-38)24-25-36-28-32-39(33-29-36)51-46-19-7-9-21-48(46)52(49-22-10-8-20-47(49)51)50-34-40-13-2-4-16-43(40)44-17-5-6-18-45(44)50/h1-26,28,30,32,34,37,41,44-46,48H,27,29,31,33H2
InChIKeyMOSYLPCYXFAHJO-UHFFFAOYSA-N
MW668.92 g/mol
LogP10.99
Rot. Bonds5

About 9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene

9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene (PubChem CID 123648265) has the molecular formula C52H44 and a molecular weight of 668.92 g/mol. Its IUPAC name is 9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene.

Molecular Properties

Compound Name9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene
PubChem CID123648265
Molecular FormulaC52H44
Molecular Weight668.92 g/mol
Exact Mass668.34
IUPAC Name9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene
SMILESC1=CC2C=CC=C(C3=CC=C(C=CC4=CC=C(C5=c6ccccc6=C(C6=Cc7ccccc7C7C=CC=CC67)C6C=CC=CC56)CC4)CC3)C2C=C1
InChIInChI=1S/C52H44/c1-3-15-41-37(12-1)14-11-23-42(41)38-30-26-35(27-31-38)24-25-36-28-32-39(33-29-36)51-46-19-7-9-21-48(46)52(49-22-10-8-20-47(49)51)50-34-40-13-2-4-16-43(40)44-17-5-6-18-45(44)50/h1-26,28,30,32,34,37,41,44-46,48H,27,29,31,33H2
InChIKeyMOSYLPCYXFAHJO-UHFFFAOYSA-N
XLogP10.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.92
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene with MolForge

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Related Compounds

9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(1,2,4b,8a-tetrahydrophenanthren-9-yl)-4a,9a-dihydroanthracene
CID 123735519
9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-[4-[9-(4-methylphenyl)fluoren-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene
CID 123595065
3-[10-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)-4a,8a-dihydronaphthalen-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]-1,2-dihydrofluoranthene
CID 123255682
9-(4b,8a-dihydrophenanthren-9-yl)-10-(cyclodecapentaenyl)-4a,9a-dihydroanthracene
CID 123876130
10-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-9-(4-naphthalen-2-ylphenyl)-2-phenyl-4a,9a-dihydroanthracene
CID 90728902
2-[3-[5-[10-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]-3-phenylcyclohexa-1,5-dien-1-yl]phenyl]-9-[10-[4-[2-(4-naphthalen-1-ylphenyl)ethenyl]phenyl]anthracen-9-yl]anthracene
CID 123508639
9-[6-(4a,8a-dihydronaphthalen-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-10-[6-(2,3-dihydronaphthalen-1-yl)-7,8-dihydronaphthalen-2-yl]-4a,9a-dihydroanthracene
CID 123809093
1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran
CID 171420669
3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine
CID 88554583
9-[4-[4-[10-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]-10-phenylanthracene
CID 91600105
10-(4a,8a-dihydronaphthalen-2-yl)-9-[4-(4a,4b,8a,10a-tetrahydrophenanthren-9-yl)phenyl]-2,6-diphenyl-4a,9a-dihydroanthracene;10-(4a,8a-dihydronaphthalen-2-yl)-2,6-diphenyl-9-(4-phenylphenyl)-4a,9a-dihydroanthracene;4-[10-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-4a,9a-dihydroanthracen-9-yl]-6a,6b,10a,10c-tetrahydrofluoranthene;3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]-2,3-dihydroanthracen-9-yl]-6b,10a-dihydrofluoranthene;10-(4a,4b,8a,10a-tetrahydrophenanthren-9-yl)-2-tert-butyl-9-(3-phenylphenyl)-4a,9a-dihydroanthracene;9-[4-(4a,4b,8a,10a-tetrahydrophenanthren-9-yl)cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene;9-(4b,8a-dihydrophenanthren-9-yl)-10-(3,4-diphenylphenyl)-2-phenoxy-4a,9a-dihydroanthracene;9-phenanthren-9-yl-2-phenyl-10-[2-(4-phenylphenyl)phenyl]-4a,9a-dihydroanthracene
CID 159957798
(5Z,7Z,9Z,11Z)-5-(4a,8a-dihydronaphthalen-1-yl)-12-[(1Z,3Z,5Z,7Z)-8-[(1Z,3Z,5Z,7E)-cyclodeca-1,3,5,7-tetraen-1-yl]cyclodeca-1,3,5,7-tetraen-1-yl]-4a,12a-dihydrobenzo[10]annulene
CID 140729256

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene?
The IUPAC name of 9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene (CID 123648265) is 9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene.
What is the SMILES notation for 9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene?
The canonical SMILES for 9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene is C1=CC2C=CC=C(C3=CC=C(C=CC4=CC=C(C5=c6ccccc6=C(C6=Cc7ccccc7C7C=CC=CC67)C6C=CC=CC56)CC4)CC3)C2C=C1.
What is the InChIKey of 9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene?
The InChIKey is MOSYLPCYXFAHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44/c1-3-15-41-37(12-1)14-11-23-42(41)38-30-26-35(27-31-38)24-25-36-28-32-39(33-29-36)51-46-19-7-9-21-48(46)52(49-22-10-8-20-47(49)51)50-34-40-13-2-4-16-43(40)44-17-5-6-18-45(44)50/h1-26,28,30,32,34,37,41,44-46,48H,27,29,31,33H2.
What are the key properties of 9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene?
9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene has a molecular weight of 668.92 g/mol, XLogP of 10.99, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,3-dien-1-yl]-10-(4b,8a-dihydrophenanthren-9-yl)-4a,9a-dihydroanthracene is sourced from PubChem (CID 123648265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).