12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole

C47H32S — CID 122426536

IUPAC12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
SMILESCC1(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)ccc2-c2ccc3c(sc4ccccc43)c21
InChIInChI=1S/C47H32S/c1-47(2)41-28-32(24-25-33(41)39-26-27-40-34-14-10-11-19-42(34)48-46(40)45(39)47)29-20-22-31(23-21-29)44-37-17-8-6-15-35(37)43(30-12-4-3-5-13-30)36-16-7-9-18-38(36)44/h3-28H,1-2H3
InChIKeyCBNCKTKRBGLWSL-UHFFFAOYSA-N
MW628.84 g/mol
LogP13.67
Rot. Bonds3

About 12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole

12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole (PubChem CID 122426536) has the molecular formula C47H32S and a molecular weight of 628.84 g/mol. Its IUPAC name is 12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole.

Molecular Properties

Compound Name12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
PubChem CID122426536
Molecular FormulaC47H32S
Molecular Weight628.84 g/mol
Exact Mass628.22
IUPAC Name12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
SMILESCC1(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)ccc2-c2ccc3c(sc4ccccc43)c21
InChIInChI=1S/C47H32S/c1-47(2)41-28-32(24-25-33(41)39-26-27-40-34-14-10-11-19-42(34)48-46(40)45(39)47)29-20-22-31(23-21-29)44-37-17-8-6-15-35(37)43(30-12-4-3-5-13-30)36-16-7-9-18-38(36)44/h3-28H,1-2H3
InChIKeyCBNCKTKRBGLWSL-UHFFFAOYSA-N
XLogP13.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.84
LogP ≤ 513.67
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

12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
CID 122426915
15,15-dimethyl-19-[4-(10-phenylanthracen-9-yl)phenyl]-3-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaene
CID 130212177
9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene
CID 130226253
23,23-dimethyl-19-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene
CID 164704393
3,3,24,24-tetramethyl-6,21-bis[4-(10-phenylanthracen-9-yl)phenyl]hexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59181616
9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 130212026
9-(9,9-dimethyl-7-phenylfluoren-2-yl)-10-phenylanthracene
CID 20822329
7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole
CID 122427130
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 163881128
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
CID 122425798
11,11-dimethyl-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene
CID 163947957

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole?
The IUPAC name of 12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole (CID 122426536) is 12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole.
What is the SMILES notation for 12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole?
The canonical SMILES for 12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole is CC1(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)ccc2-c2ccc3c(sc4ccccc43)c21.
What is the InChIKey of 12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole?
The InChIKey is CBNCKTKRBGLWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32S/c1-47(2)41-28-32(24-25-33(41)39-26-27-40-34-14-10-11-19-42(34)48-46(40)45(39)47)29-20-22-31(23-21-29)44-37-17-8-6-15-35(37)43(30-12-4-3-5-13-30)36-16-7-9-18-38(36)44/h3-28H,1-2H3.
What are the key properties of 12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole?
12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole has a molecular weight of 628.84 g/mol, XLogP of 13.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-2-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole is sourced from PubChem (CID 122426536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).