5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene

C62H50 — CID 123666596

IUPAC5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene
SMILESC1=CCCC(C2=C(c3ccccc3)C=C(c3cccc(C4C5C=CC=CC5=C(c5cc6cc7ccccc7cc6c6c5CCC=C6)C5=CC=CCC54)c3)CC2c2ccccc2)=C1
InChIInChI=1S/C62H50/c1-4-19-41(20-5-1)57-38-48(39-58(42-21-6-2-7-22-42)60(57)43-23-8-3-9-24-43)45-27-18-28-47(35-45)61-52-31-14-16-33-54(52)62(55-34-17-15-32-53(55)61)59-40-49-36-44-25-10-11-26-46(44)37-56(49)50-29-12-13-30-51(50)59/h1-8,10-12,14-23,25-29,31,33-38,40,52-53,58,61H,9,13,24,30,32,39H2
InChIKeyLKUFBYVVDPIHJS-UHFFFAOYSA-N
MW795.08 g/mol
LogP16.05
Rot. Bonds6

About 5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene

5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene (PubChem CID 123666596) has the molecular formula C62H50 and a molecular weight of 795.08 g/mol. Its IUPAC name is 5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene.

Molecular Properties

Compound Name5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene
PubChem CID123666596
Molecular FormulaC62H50
Molecular Weight795.08 g/mol
Exact Mass794.39
IUPAC Name5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene
SMILESC1=CCCC(C2=C(c3ccccc3)C=C(c3cccc(C4C5C=CC=CC5=C(c5cc6cc7ccccc7cc6c6c5CCC=C6)C5=CC=CCC54)c3)CC2c2ccccc2)=C1
InChIInChI=1S/C62H50/c1-4-19-41(20-5-1)57-38-48(39-58(42-21-6-2-7-22-42)60(57)43-23-8-3-9-24-43)45-27-18-28-47(35-45)61-52-31-14-16-33-54(52)62(55-34-17-15-32-53(55)61)59-40-49-36-44-25-10-11-26-46(44)37-56(49)50-29-12-13-30-51(50)59/h1-8,10-12,14-23,25-29,31,33-38,40,52-53,58,61H,9,13,24,30,32,39H2
InChIKeyLKUFBYVVDPIHJS-UHFFFAOYSA-N
XLogP16.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.08
LogP ≤ 516.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene with MolForge

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Related Compounds

14-(3-cyclohexa-1,3-dien-1-yl-5-phenylcyclohexa-2,4-dien-1-yl)-9-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
CID 174297623
2-cyclohexa-1,3-dien-1-yl-4-[3-[3-[3-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-yl-2,4-diphenylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 166891285
2-cyclohexa-1,3-dien-1-yl-4-[3-[10-(9,9-diphenyl-1,4b,8a,9a-tetrahydrofluoren-3-yl)-5,6-dihydrotriphenylen-1-yl]phenyl]-6-phenylpyrimidine
CID 138599933
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-dibenzofuran-1-yl-5-methyl-5,6-dihydronaphthalen-1-yl)-6-naphthalen-2-yl-1,4-dihydro-1,3,5-triazine
CID 167008027
17,24-di(cyclohexa-1,3-dien-1-yl)hexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8(13),11,14,17,19,21,23-undecaene
CID 123536442
2-cyclohexa-1,3-dien-1-yl-4-[5-methyl-4-(7-naphthalen-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 167007661
9-(2,4-diphenyl-2,3-dihydropyridin-6-yl)-3-[9-[5-[2-[3-[2-phenyl-4-[3-[9-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2,7,8-tetrahydrocarbazol-2-yl]carbazol-9-yl]-1,2,3,6-tetrahydropyridin-6-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 138613957
9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole
CID 139569825
9-cyclohexa-1,3-dien-1-yl-10-(2-phenylcyclodeca-3,5,7-trien-1-yl)-4a,9a-dihydroanthracene
CID 90929043
5-[3-[4-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-6-[3-(3-phenylcyclohexa-1,3-dien-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-9-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-3-phenylcarbazole
CID 129298815
18-[4-[8-methyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]-10-phenyl-14-azapentacyclo[19.3.1.02,7.08,13.015,20]pentacosa-1(24),3,5,8(13),9,11,15(20),16,18,21(25),22-undecaene
CID 121355649
2-[2-[4-[2-(7,8-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-4a,5-dihydroquinazolin-4-yl]-1-phenylprop-1-en-1-amine
CID 144777221

Frequently Asked Questions

What is the IUPAC name of 5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene?
The IUPAC name of 5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene (CID 123666596) is 5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene.
What is the SMILES notation for 5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene?
The canonical SMILES for 5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene is C1=CCCC(C2=C(c3ccccc3)C=C(c3cccc(C4C5C=CC=CC5=C(c5cc6cc7ccccc7cc6c6c5CCC=C6)C5=CC=CCC54)c3)CC2c2ccccc2)=C1.
What is the InChIKey of 5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene?
The InChIKey is LKUFBYVVDPIHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50/c1-4-19-41(20-5-1)57-38-48(39-58(42-21-6-2-7-22-42)60(57)43-23-8-3-9-24-43)45-27-18-28-47(35-45)61-52-31-14-16-33-54(52)62(55-34-17-15-32-53(55)61)59-40-49-36-44-25-10-11-26-46(44)37-56(49)50-29-12-13-30-51(50)59/h1-8,10-12,14-23,25-29,31,33-38,40,52-53,58,61H,9,13,24,30,32,39H2.
What are the key properties of 5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene?
5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene has a molecular weight of 795.08 g/mol, XLogP of 16.05, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-[3-(4-cyclohexa-1,3-dien-1-yl-3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-4,4a,10,10a-tetrahydroanthracen-9-yl]-3,4-dihydrobenzo[a]anthracene is sourced from PubChem (CID 123666596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).