2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran

C42H28O — CID 171420890

IUPAC2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
SMILESC1=CC(c2ccc3c(-c4ccc5oc6ccccc6c5c4)c4ccccc4c(-c4cccc5ccccc45)c3c2)=CCC1
InChIInChI=1S/C42H28O/c1-2-11-27(12-3-1)29-21-23-36-38(25-29)42(33-19-10-14-28-13-4-5-15-31(28)33)35-18-7-6-17-34(35)41(36)30-22-24-40-37(26-30)32-16-8-9-20-39(32)43-40/h2,4-26H,1,3H2
InChIKeyPPIDWHSZVHLASW-UHFFFAOYSA-N
MW548.69 g/mol
LogP12.11
Rot. Bonds3

About 2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran

2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran (PubChem CID 171420890) has the molecular formula C42H28O and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
PubChem CID171420890
Molecular FormulaC42H28O
Molecular Weight548.69 g/mol
Exact Mass548.21
IUPAC Name2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
SMILESC1=CC(c2ccc3c(-c4ccc5oc6ccccc6c5c4)c4ccccc4c(-c4cccc5ccccc45)c3c2)=CCC1
InChIInChI=1S/C42H28O/c1-2-11-27(12-3-1)29-21-23-36-38(25-29)42(33-19-10-14-28-13-4-5-15-31(28)33)35-18-7-6-17-34(35)41(36)30-22-24-40-37(26-30)32-16-8-9-20-39(32)43-40/h2,4-26H,1,3H2
InChIKeyPPIDWHSZVHLASW-UHFFFAOYSA-N
XLogP12.11
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene
CID 143617555
2-(2,10-dinaphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 58322991
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 58151301
2-(9,10-dinaphthalen-1-ylanthracen-2-yl)dibenzofuran
CID 58322852
2-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 58322844
2-[6-dibenzofuran-2-yl-9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]dibenzofuran
CID 143914037
2-[10-[7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]anthracen-9-yl]dibenzofuran
CID 170448218
2-[3-(3-methyl-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran
CID 167060905
7-(10-naphthalen-1-ylanthracen-9-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122425860
6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122427142
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122426272
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 88568839

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran?
The IUPAC name of 2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran (CID 171420890) is 2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran is C1=CC(c2ccc3c(-c4ccc5oc6ccccc6c5c4)c4ccccc4c(-c4cccc5ccccc45)c3c2)=CCC1.
What is the InChIKey of 2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran?
The InChIKey is PPIDWHSZVHLASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28O/c1-2-11-27(12-3-1)29-21-23-36-38(25-29)42(33-19-10-14-28-13-4-5-15-31(28)33)35-18-7-6-17-34(35)41(36)30-22-24-40-37(26-30)32-16-8-9-20-39(32)43-40/h2,4-26H,1,3H2.
What are the key properties of 2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran?
2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran has a molecular weight of 548.69 g/mol, XLogP of 12.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexa-1,5-dien-1-yl-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 171420890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).