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

C45H30S — CID 122425798

IUPAC2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4)c4ccccc34)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C45H30S/c1-45(2)39-26-29(20-22-31(39)37-23-19-27-11-3-4-12-30(27)44(37)45)43-35-16-7-5-14-33(35)42(34-15-6-8-17-36(34)43)28-21-24-41-38(25-28)32-13-9-10-18-40(32)46-41/h3-26H,1-2H3
InChIKeyPGBXQXOVZPYAQX-UHFFFAOYSA-N
MW602.80 g/mol
LogP13.15
Rot. Bonds2

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

2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene (PubChem CID 122425798) has the molecular formula C45H30S and a molecular weight of 602.80 g/mol. Its IUPAC name is 2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene.

Molecular Properties

Compound Name2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
PubChem CID122425798
Molecular FormulaC45H30S
Molecular Weight602.80 g/mol
Exact Mass602.21
IUPAC Name2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4)c4ccccc34)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C45H30S/c1-45(2)39-26-29(20-22-31(39)37-23-19-27-11-3-4-12-30(27)44(37)45)43-35-16-7-5-14-33(35)42(34-15-6-8-17-36(34)43)28-21-24-41-38(25-28)32-13-9-10-18-40(32)46-41/h3-26H,1-2H3
InChIKeyPGBXQXOVZPYAQX-UHFFFAOYSA-N
XLogP13.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 513.15
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

11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene
CID 58194555
12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole
CID 122415734
11,11-dimethyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene
CID 144583230
12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
CID 122426915
2-[6-(11,11-dimethylbenzo[a]fluoren-3-yl)naphthalen-2-yl]dibenzothiophene
CID 166034445
14,14-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)-3-thiahexacyclo[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 130189679
15,15-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-12-thiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130189691
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzofuran
CID 122425764
8-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]-11,11-dimethylbenzo[a]fluorene
CID 140724296
11,11-dimethyl-8-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene;11,11-dimethyl-9-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]fluorene
CID 163751276
3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[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 130189871
4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene
CID 59196128

Frequently Asked Questions

What is the IUPAC name of 2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene?
The IUPAC name of 2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene (CID 122425798) is 2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene.
What is the SMILES notation for 2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene?
The canonical SMILES for 2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene is CC1(C)c2cc(-c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4)c4ccccc34)ccc2-c2ccc3ccccc3c21.
What is the InChIKey of 2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene?
The InChIKey is PGBXQXOVZPYAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30S/c1-45(2)39-26-29(20-22-31(39)37-23-19-27-11-3-4-12-30(27)44(37)45)43-35-16-7-5-14-33(35)42(34-15-6-8-17-36(34)43)28-21-24-41-38(25-28)32-13-9-10-18-40(32)46-41/h3-26H,1-2H3.
What are the key properties of 2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene?
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene has a molecular weight of 602.80 g/mol, XLogP of 13.15, 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-9-yl)anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 122425798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).