7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole

C47H32S — CID 122427130

IUPAC7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole
SMILESCC1(C)c2ccccc2-c2cc3c(sc4ccccc43)c(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)c21
InChIInChI=1S/C47H32S/c1-47(2)40-22-12-10-16-32(40)38-28-39-33-17-11-13-23-41(33)48-46(39)44(45(38)47)31-26-24-30(25-27-31)43-36-20-8-6-18-34(36)42(29-14-4-3-5-15-29)35-19-7-9-21-37(35)43/h3-28H,1-2H3
InChIKeyVPJWXQXDRWEVTK-UHFFFAOYSA-N
MW628.84 g/mol
LogP13.67
Rot. Bonds3

About 7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole

7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole (PubChem CID 122427130) has the molecular formula C47H32S and a molecular weight of 628.84 g/mol. Its IUPAC name is 7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole.

Molecular Properties

Compound Name7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole
PubChem CID122427130
Molecular FormulaC47H32S
Molecular Weight628.84 g/mol
Exact Mass628.22
IUPAC Name7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole
SMILESCC1(C)c2ccccc2-c2cc3c(sc4ccccc43)c(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)c21
InChIInChI=1S/C47H32S/c1-47(2)40-22-12-10-16-32(40)38-28-39-33-17-11-13-23-41(33)48-46(39)44(45(38)47)31-26-24-30(25-27-31)43-36-20-8-6-18-34(36)42(29-14-4-3-5-15-29)35-19-7-9-21-37(35)43/h3-28H,1-2H3
InChIKeyVPJWXQXDRWEVTK-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-phenylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
CID 122426536
7,7,12,12-tetramethyl-6-(10-phenylanthracen-9-yl)indeno[1,2-c]fluorene
CID 158811185
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
7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole
CID 122426130
6,6,12,12-tetramethyl-5-[10-(4-phenylphenyl)anthracen-9-yl]indeno[1,2-b]fluorene
CID 159679931
9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1,3,5,7,10,12,14,16,18,20,22-undecaene
CID 130189861
11-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-9,15-dithiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130214056
9,9-dimethyl-11-[10-(6-phenylnaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 164704420
3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
CID 130186231
4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)phenyl]dibenzothiophene
CID 121287741
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
N-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 167289450

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole?
The IUPAC name of 7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole (CID 122427130) is 7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole.
What is the SMILES notation for 7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole?
The canonical SMILES for 7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole is CC1(C)c2ccccc2-c2cc3c(sc4ccccc43)c(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)c21.
What is the InChIKey of 7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole?
The InChIKey is VPJWXQXDRWEVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32S/c1-47(2)40-22-12-10-16-32(40)38-28-39-33-17-11-13-23-41(33)48-46(39)44(45(38)47)31-26-24-30(25-27-31)43-36-20-8-6-18-34(36)42(29-14-4-3-5-15-29)35-19-7-9-21-37(35)43/h3-28H,1-2H3.
What are the key properties of 7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole?
7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-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 7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole is sourced from PubChem (CID 122427130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).