4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran

C42H46O — CID 155065387

IUPAC4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran
SMILESC1=CCC(C2=C3CCC=CC3C(C3=c4oc5c(c4=CCC3)C=CCC5)C3=CCCCC32)C(C2CC=C3CCC=CC3C2)=C1
InChIInChI=1S/C42H46O/c1-2-13-28-26-29(25-24-27(28)12-1)30-14-3-4-16-32(30)40-33-17-5-7-19-35(33)41(36-20-8-6-18-34(36)40)38-22-11-21-37-31-15-9-10-23-39(31)43-42(37)38/h2-4,7,9,13-15,19-21,24,28-29,32,34-35,41H,1,5-6,8,10-12,16-18,22-23,25-26H2
InChIKeyPMQKKXIJEMHOKT-UHFFFAOYSA-N
MW566.83 g/mol
LogP9.39
Rot. Bonds3

About 4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran

4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran (PubChem CID 155065387) has the molecular formula C42H46O and a molecular weight of 566.83 g/mol. Its IUPAC name is 4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran.

Molecular Properties

Compound Name4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran
PubChem CID155065387
Molecular FormulaC42H46O
Molecular Weight566.83 g/mol
Exact Mass566.35
IUPAC Name4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran
SMILESC1=CCC(C2=C3CCC=CC3C(C3=c4oc5c(c4=CCC3)C=CCC5)C3=CCCCC32)C(C2CC=C3CCC=CC3C2)=C1
InChIInChI=1S/C42H46O/c1-2-13-28-26-29(25-24-27(28)12-1)30-14-3-4-16-32(30)40-33-17-5-7-19-35(33)41(36-20-8-6-18-34(36)40)38-22-11-21-37-31-15-9-10-23-39(31)43-42(37)38/h2-4,7,9,13-15,19-21,24,28-29,32,34-35,41H,1,5-6,8,10-12,16-18,22-23,25-26H2
InChIKeyPMQKKXIJEMHOKT-UHFFFAOYSA-N
XLogP9.39
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran with MolForge

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Related Compounds

13-cyclohexa-1,3-dien-1-yl-3-methyl-16-oxa-4,14-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11-tetraene
CID 167073852
1-cyclopent-2-en-1-ylcyclohexene
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(4R)-2-[4-(1,2,5a,6,7,9a-hexahydrodibenzofuran-2-yl)cyclohex-3-en-1-yl]-6-(cyclohexen-1-yl)-4-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine
CID 129109661
N-(7,8,9,9a-tetrahydrodibenzofuran-3-yl)-N-(6,7-dihydrodibenzofuran-1-yl)-9-(4-methylcyclohexa-2,4-dien-1-yl)-4a,7,8,9a-tetrahydrocarbazol-3-amine
CID 163828407
2,4,5,7a-tetrahydro-1H-indene;propane
CID 145030145
1-cyclohexyl-6-cyclopenta-1,3-dien-1-ylcyclohexene
CID 90750865
6-[9-[(1S)-3-cyclohexa-2,4-dien-1-yl-6-(cyclohexen-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,3,4,4a,5,6,9a-octahydrocarbazol-3-yl]-9-cyclohex-3-en-1-yl-2,3-dihydrocarbazole
CID 170144861
3a,4,5,6-tetrahydro-1H-indene;ethane
CID 90917521
4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-amine
CID 89153783
(1Z)-3-cyclopenta-1,3-dien-1-ylcyclodecene
CID 163639530
9-(2,3,6,7-tetrahydrodibenzofuran-2-yl)carbazole
CID 163850112
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CID 153393902

Frequently Asked Questions

What is the IUPAC name of 4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran?
The IUPAC name of 4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran (CID 155065387) is 4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran.
What is the SMILES notation for 4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran?
The canonical SMILES for 4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran is C1=CCC(C2=C3CCC=CC3C(C3=c4oc5c(c4=CCC3)C=CCC5)C3=CCCCC32)C(C2CC=C3CCC=CC3C2)=C1.
What is the InChIKey of 4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran?
The InChIKey is PMQKKXIJEMHOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46O/c1-2-13-28-26-29(25-24-27(28)12-1)30-14-3-4-16-32(30)40-33-17-5-7-19-35(33)41(36-20-8-6-18-34(36)40)38-22-11-21-37-31-15-9-10-23-39(31)43-42(37)38/h2-4,7,9,13-15,19-21,24,28-29,32,34-35,41H,1,5-6,8,10-12,16-18,22-23,25-26H2.
What are the key properties of 4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran?
4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran has a molecular weight of 566.83 g/mol, XLogP of 9.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[2-(1,2,3,5,6,8a-hexahydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-2,3,4,4a,5,6,8a,9-octahydroanthracen-9-yl]-2,3,6,7-tetrahydrodibenzofuran is sourced from PubChem (CID 155065387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).