9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene

C40H34 — CID 123406834

IUPAC9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene
SMILESC1=CCC2CCC(C3=CC=C(c4c5ccccc5c(-c5cccc6c5=CCCC=6)c5ccccc45)CC3)=CC2=C1
InChIInChI=1S/C40H34/c1-2-12-31-26-32(25-22-27(31)10-1)28-20-23-30(24-21-28)39-35-15-5-7-17-37(35)40(38-18-8-6-16-36(38)39)34-19-9-13-29-11-3-4-14-33(29)34/h1-2,5-9,11-20,23,26-27H,3-4,10,21-22,24-25H2
InChIKeyAHAWJVHSDUEKRI-UHFFFAOYSA-N
MW514.71 g/mol
LogP9.34
Rot. Bonds3

About 9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene

9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene (PubChem CID 123406834) has the molecular formula C40H34 and a molecular weight of 514.71 g/mol. Its IUPAC name is 9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene.

Molecular Properties

Compound Name9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene
PubChem CID123406834
Molecular FormulaC40H34
Molecular Weight514.71 g/mol
Exact Mass514.27
IUPAC Name9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene
SMILESC1=CCC2CCC(C3=CC=C(c4c5ccccc5c(-c5cccc6c5=CCCC=6)c5ccccc45)CC3)=CC2=C1
InChIInChI=1S/C40H34/c1-2-12-31-26-32(25-22-27(31)10-1)28-20-23-30(24-21-28)39-35-15-5-7-17-37(35)40(38-18-8-6-16-36(38)39)34-19-9-13-29-11-3-4-14-33(29)34/h1-2,5-9,11-20,23,26-27H,3-4,10,21-22,24-25H2
InChIKeyAHAWJVHSDUEKRI-UHFFFAOYSA-N
XLogP9.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-(3,4,4a,5-tetrahydronaphthalen-2-yl)-2,3-dihydroanthracene
CID 123175612
4-[10-(2,3,11,11a,12,12a-hexahydrobenzo[a]anthracen-4-yl)-2,3-dihydroanthracen-9-yl]-6,6a,7,7a,8,9-hexahydrobenzo[a]anthracene
CID 123445001
5-[4-(2-cyclohexa-1,3-dien-1-yl-1,2-diphenylethenyl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalene
CID 123205751
7-(3,4,4a,5-tetrahydronaphthalen-1-yl)-10-(6,7-dihydronaphthalen-1-yl)-5,14,16,19-tetranaphthalen-1-yl-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 89298312
9-(6,7-dihydronaphthalen-1-yl)-10-(5-penta-2,4-dienyl-3-phenylcyclohexa-1,3-dien-1-yl)anthracene
CID 123142036
11-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-1,12b-dihydrobenzo[a]anthracene
CID 123829528
3-cyclohexa-2,4-dien-1-yl-2-[6-[10-[6-(10-methyl-2,3-dihydroanthracen-9-yl)-1,7,8,8a-tetrahydronaphthalen-2-yl]-2,3-dihydroanthracen-9-yl]-1,7,8,8a-tetrahydronaphthalen-2-yl]-1,2-dihydrobenzimidazole
CID 89364405
6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene
CID 88562000
13-(6,7-dihydronaphthalen-1-yl)-10,10,22,22-tetramethylhexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,11(20),12,14(19),15,17-octaene
CID 90777301
6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene
CID 163472427
9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
CID 89061041
10-cyclohexa-1,3-dien-1-yl-6-[3-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[10-[10-[2-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-2-[9,10-di(cyclohexa-1,3-dien-1-yl)-2,3-dihydroanthracen-2-yl]-9-phenyl-2,3-dihydroanthracene
CID 123479089

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene?
The IUPAC name of 9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene (CID 123406834) is 9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene.
What is the SMILES notation for 9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene?
The canonical SMILES for 9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene is C1=CCC2CCC(C3=CC=C(c4c5ccccc5c(-c5cccc6c5=CCCC=6)c5ccccc45)CC3)=CC2=C1.
What is the InChIKey of 9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene?
The InChIKey is AHAWJVHSDUEKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34/c1-2-12-31-26-32(25-22-27(31)10-1)28-20-23-30(24-21-28)39-35-15-5-7-17-37(35)40(38-18-8-6-16-36(38)39)34-19-9-13-29-11-3-4-14-33(29)34/h1-2,5-9,11-20,23,26-27H,3-4,10,21-22,24-25H2.
What are the key properties of 9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene?
9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene has a molecular weight of 514.71 g/mol, XLogP of 9.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene is sourced from PubChem (CID 123406834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).