2-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran

C45H30O — CID 121421339

IUPAC2-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran
SMILESCC1(C)c2c(cccc2-c2c3ccccc3c(-c3ccc4oc5ccccc5c4c3)c3ccccc23)-c2ccc3ccccc3c21
InChIInChI=1S/C45H30O/c1-45(2)43-29-13-4-3-12-27(29)22-24-36(43)35-19-11-20-37(44(35)45)42-33-17-7-5-15-31(33)41(32-16-6-8-18-34(32)42)28-23-25-40-38(26-28)30-14-9-10-21-39(30)46-40/h3-26H,1-2H3
InChIKeyYJORLGLFYMTRLW-UHFFFAOYSA-N
MW586.73 g/mol
LogP12.69
Rot. Bonds2

About 2-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran

2-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran (PubChem CID 121421339) has the molecular formula C45H30O and a molecular weight of 586.73 g/mol. Its IUPAC name is 2-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name2-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran
PubChem CID121421339
Molecular FormulaC45H30O
Molecular Weight586.73 g/mol
Exact Mass586.23
IUPAC Name2-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran
SMILESCC1(C)c2c(cccc2-c2c3ccccc3c(-c3ccc4oc5ccccc5c4c3)c3ccccc23)-c2ccc3ccccc3c21
InChIInChI=1S/C45H30O/c1-45(2)43-29-13-4-3-12-27(29)22-24-36(43)35-19-11-20-37(44(35)45)42-33-17-7-5-15-31(33)41(32-16-6-8-18-34(32)42)28-23-25-40-38(26-28)30-14-9-10-21-39(30)46-40/h3-26H,1-2H3
InChIKeyYJORLGLFYMTRLW-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-9-yl)anthracen-9-yl]dibenzofuran
CID 122425764
2-(10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 58151301
4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 121421355
14,14-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene
CID 130189313
14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-oxahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130189452
2-[10-[3-(21,21-dimethyl-19-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 121421502
2-[4-[10-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran;11,11-dimethyl-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[b]fluorene
CID 160587878
5-[10-[4-(7,7-dimethylbenzo[g]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[c]phenanthrene;2-[10-[4-(7,7-dimethylbenzo[g]fluoren-8-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 161089842
15-(10-dibenzofuran-2-ylanthracen-9-yl)-23,23-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 130189604
2-[10-[7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]anthracen-9-yl]dibenzofuran
CID 170448218
2-[10-(7,7-dimethylbenzo[g]fluoren-9-yl)anthracen-9-yl]dibenzofuran
CID 122426146
2-[10-[3-(7,7-dimethylbenzo[g]fluoren-8-yl)phenyl]anthracen-9-yl]dibenzofuran;8-[3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-7,7-dimethylbenzo[c]fluorene
CID 158955634

Frequently Asked Questions

What is the IUPAC name of 2-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 2-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran (CID 121421339) is 2-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 2-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 2-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran is CC1(C)c2c(cccc2-c2c3ccccc3c(-c3ccc4oc5ccccc5c4c3)c3ccccc23)-c2ccc3ccccc3c21.
What is the InChIKey of 2-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran?
The InChIKey is YJORLGLFYMTRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30O/c1-45(2)43-29-13-4-3-12-27(29)22-24-36(43)35-19-11-20-37(44(35)45)42-33-17-7-5-15-31(33)41(32-16-6-8-18-34(32)42)28-23-25-40-38(26-28)30-14-9-10-21-39(30)46-40/h3-26H,1-2H3.
What are the key properties of 2-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran?
2-[10-(11,11-dimethylbenzo[a]fluoren-10-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 2-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 121421339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).