2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran

C42H38O — CID 155065348

IUPAC2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran
SMILESC1=CC(C2=CCCC=C2)CC(c2c3c(c(C4=CCC5Oc6cc7c(cc6C5C4)CCC=C7)c4ccccc24)CCC=C3)=C1
InChIInChI=1S/C42H38O/c1-2-11-27(12-3-1)28-15-10-16-31(23-28)41-33-17-6-8-19-35(33)42(36-20-9-7-18-34(36)41)32-21-22-39-37(25-32)38-24-29-13-4-5-14-30(29)26-40(38)43-39/h2,5-8,10-12,14-19,21,24,26,28,37,39H,1,3-4,9,13,20,22-23,25H2
InChIKeyVPTLYODNIGXVAE-UHFFFAOYSA-N
MW558.77 g/mol
LogP10.72
Rot. Bonds3

About 2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran

2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran (PubChem CID 155065348) has the molecular formula C42H38O and a molecular weight of 558.77 g/mol. Its IUPAC name is 2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran
PubChem CID155065348
Molecular FormulaC42H38O
Molecular Weight558.77 g/mol
Exact Mass558.29
IUPAC Name2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran
SMILESC1=CC(C2=CCCC=C2)CC(c2c3c(c(C4=CCC5Oc6cc7c(cc6C5C4)CCC=C7)c4ccccc24)CCC=C3)=C1
InChIInChI=1S/C42H38O/c1-2-11-27(12-3-1)28-15-10-16-31(23-28)41-33-17-6-8-19-35(33)42(36-20-9-7-18-34(36)41)32-21-22-39-37(25-32)38-24-29-13-4-5-14-30(29)26-40(38)43-39/h2,5-8,10-12,14-19,21,24,26,28,37,39H,1,3-4,9,13,20,22-23,25H2
InChIKeyVPTLYODNIGXVAE-UHFFFAOYSA-N
XLogP10.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran?
The IUPAC name of 2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran (CID 155065348) is 2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran is C1=CC(C2=CCCC=C2)CC(c2c3c(c(C4=CCC5Oc6cc7c(cc6C5C4)CCC=C7)c4ccccc24)CCC=C3)=C1.
What is the InChIKey of 2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran?
The InChIKey is VPTLYODNIGXVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38O/c1-2-11-27(12-3-1)28-15-10-16-31(23-28)41-33-17-6-8-19-35(33)42(36-20-9-7-18-34(36)41)32-21-22-39-37(25-32)38-24-29-13-4-5-14-30(29)26-40(38)43-39/h2,5-8,10-12,14-19,21,24,26,28,37,39H,1,3-4,9,13,20,22-23,25H2.
What are the key properties of 2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran?
2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran has a molecular weight of 558.77 g/mol, XLogP of 10.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 155065348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).