3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran

C45H30O — CID 122426638

IUPAC3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran
SMILESCC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc5c(c4)oc4ccccc45)c4ccccc34)c3ccccc3c21
InChIInChI=1S/C45H30O/c1-45(2)39-21-11-9-14-29(39)38-26-37(28-13-3-8-20-36(28)44(38)45)43-34-18-6-4-16-32(34)42(33-17-5-7-19-35(33)43)27-23-24-31-30-15-10-12-22-40(30)46-41(31)25-27/h3-26H,1-2H3
InChIKeyGMMNRKJKMAVVIG-UHFFFAOYSA-N
MW586.73 g/mol
LogP12.69
Rot. Bonds2

About 3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran

3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran (PubChem CID 122426638) has the molecular formula C45H30O and a molecular weight of 586.73 g/mol. Its IUPAC name is 3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran
PubChem CID122426638
Molecular FormulaC45H30O
Molecular Weight586.73 g/mol
Exact Mass586.23
IUPAC Name3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran
SMILESCC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc5c(c4)oc4ccccc45)c4ccccc34)c3ccccc3c21
InChIInChI=1S/C45H30O/c1-45(2)39-21-11-9-14-29(39)38-26-37(28-13-3-8-20-36(28)44(38)45)43-34-18-6-4-16-32(34)42(33-17-5-7-19-35(33)43)27-23-24-31-30-15-10-12-22-40(30)46-41(31)25-27/h3-26H,1-2H3
InChIKeyGMMNRKJKMAVVIG-UHFFFAOYSA-N
XLogP12.69
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 512.69
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-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran
CID 164758476
12-(10-dibenzothiophen-3-ylanthracen-9-yl)-3,3-dimethyl-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1,4,6,8,10,12,14,16,18,20,23-undecaene
CID 130213296
19-(10-dibenzofuran-3-ylanthracen-9-yl)-15,15-dimethyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 130213267
3-[10-(9,9,14,14-tetramethyl-6-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)anthracen-9-yl]dibenzofuran
CID 122426220
6-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-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 122427406
7-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-3,3-dimethyl-16-oxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaene
CID 163540589
4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 122415644
2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]dibenzofuran
CID 59194951
3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 122426487
2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 121421422
2-(10-dibenzofuran-2-yl-2-phenylanthracen-9-yl)-11,11-dimethylfluoreno[3,2-b][1]benzofuran
CID 163945775
7-(9,9-dimethylfluoren-3-yl)-1-(10-phenylanthracen-9-yl)dibenzofuran
CID 170249943

Frequently Asked Questions

What is the IUPAC name of 3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran (CID 122426638) is 3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran is CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc5c(c4)oc4ccccc45)c4ccccc34)c3ccccc3c21.
What is the InChIKey of 3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran?
The InChIKey is GMMNRKJKMAVVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30O/c1-45(2)39-21-11-9-14-29(39)38-26-37(28-13-3-8-20-36(28)44(38)45)43-34-18-6-4-16-32(34)42(33-17-5-7-19-35(33)43)27-23-24-31-30-15-10-12-22-40(30)46-41(31)25-27/h3-26H,1-2H3.
What are the key properties of 3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran?
3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 586.73 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 122426638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).