2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran

C45H30O — CID 163771595

IUPAC2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran
SMILESC1=CCC(c2c3ccccc3c(-c3ccc(-c4ccc5oc6ccccc6c5c4)c4c3-c3ccccc3C4)c3ccccc23)C=C1
InChIInChI=1S/C45H30O/c1-2-12-28(13-3-1)43-34-17-6-8-19-36(34)45(37-20-9-7-18-35(37)43)38-24-23-31(40-27-29-14-4-5-15-32(29)44(38)40)30-22-25-42-39(26-30)33-16-10-11-21-41(33)46-42/h1-12,14-26,28H,13,27H2
InChIKeyMGXXPODUGQKYKL-UHFFFAOYSA-N
MW586.73 g/mol
LogP12.40
Rot. Bonds3

About 2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran

2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran (PubChem CID 163771595) has the molecular formula C45H30O and a molecular weight of 586.73 g/mol. Its IUPAC name is 2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran.

Molecular Properties

Compound Name2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran
PubChem CID163771595
Molecular FormulaC45H30O
Molecular Weight586.73 g/mol
Exact Mass586.23
IUPAC Name2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran
SMILESC1=CCC(c2c3ccccc3c(-c3ccc(-c4ccc5oc6ccccc6c5c4)c4c3-c3ccccc3C4)c3ccccc23)C=C1
InChIInChI=1S/C45H30O/c1-2-12-28(13-3-1)43-34-17-6-8-19-36(34)45(37-20-9-7-18-35(37)43)38-24-23-31(40-27-29-14-4-5-15-32(29)44(38)40)30-22-25-42-39(26-30)33-16-10-11-21-41(33)46-42/h1-12,14-26,28H,13,27H2
InChIKeyMGXXPODUGQKYKL-UHFFFAOYSA-N
XLogP12.40
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 512.40
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

1-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzofuran
CID 166689865
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(2-dibenzofuran-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170009511
4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-1-naphthalen-1-yldibenzofuran
CID 155028273
2-[2-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 58536204
2-[2-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 58536112
6-[4-(10-phenylanthracen-9-yl)naphthalen-1-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 122415794
2-[2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]phenyl]dibenzofuran
CID 174296945
6-cyclohexa-2,4-dien-1-yl-12,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
CID 71059027
2-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 58050596
6-[10-(7-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)anthracen-9-yl]-9,16-dioxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
CID 163568883
4-cyclohexa-2,4-dien-1-yl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 58569514
dibenzofuran;1-phenyl-9H-fluorene
CID 175545610

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran?
The IUPAC name of 2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran (CID 163771595) is 2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran.
What is the SMILES notation for 2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran?
The canonical SMILES for 2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran is C1=CCC(c2c3ccccc3c(-c3ccc(-c4ccc5oc6ccccc6c5c4)c4c3-c3ccccc3C4)c3ccccc23)C=C1.
What is the InChIKey of 2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran?
The InChIKey is MGXXPODUGQKYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30O/c1-2-12-28(13-3-1)43-34-17-6-8-19-36(34)45(37-20-9-7-18-35(37)43)38-24-23-31(40-27-29-14-4-5-15-32(29)44(38)40)30-22-25-42-39(26-30)33-16-10-11-21-41(33)46-42/h1-12,14-26,28H,13,27H2.
What are the key properties of 2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran?
2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran has a molecular weight of 586.73 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-cyclohexa-2,4-dien-1-ylanthracen-9-yl)-9H-fluoren-1-yl]dibenzofuran is sourced from PubChem (CID 163771595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).