12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole

C45H30S — CID 122415734

IUPAC12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2-c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C45H30S/c1-45(2)38-26-30(21-22-31(38)36-23-24-40-43(44(36)45)37-17-9-10-18-39(37)46-40)42-34-15-7-5-13-32(34)41(33-14-6-8-16-35(33)42)29-20-19-27-11-3-4-12-28(27)25-29/h3-26H,1-2H3
InChIKeyRWVBQPNUIBACBD-UHFFFAOYSA-N
MW602.80 g/mol
LogP13.15
Rot. Bonds2

About 12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole

12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole (PubChem CID 122415734) has the molecular formula C45H30S and a molecular weight of 602.80 g/mol. Its IUPAC name is 12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole.

Molecular Properties

Compound Name12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole
PubChem CID122415734
Molecular FormulaC45H30S
Molecular Weight602.80 g/mol
Exact Mass602.21
IUPAC Name12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2-c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C45H30S/c1-45(2)38-26-30(21-22-31(38)36-23-24-40-43(44(36)45)37-17-9-10-18-39(37)46-40)42-34-15-7-5-13-32(34)41(33-14-6-8-16-35(33)42)29-20-19-27-11-3-4-12-28(27)25-29/h3-26H,1-2H3
InChIKeyRWVBQPNUIBACBD-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

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
23,23-dimethyl-19-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
CID 130212285
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
CID 122425798
12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
CID 122426915
18-[9,9-dimethyl-6-(10-naphthalen-2-ylanthracen-9-yl)fluoren-2-yl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 130214147
20-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 130213446
15,15-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-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 130189943
17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 130212092
1-[10-(3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaen-6-yl)anthracen-9-yl]dibenzofuran
CID 130189975
12,12-dimethylfluoreno[2,1-b][1]benzothiole
CID 164804096
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
3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole
CID 122415548

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole?
The IUPAC name of 12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole (CID 122415734) is 12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole.
What is the SMILES notation for 12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole?
The canonical SMILES for 12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole is CC1(C)c2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2-c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole?
The InChIKey is RWVBQPNUIBACBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30S/c1-45(2)38-26-30(21-22-31(38)36-23-24-40-43(44(36)45)37-17-9-10-18-39(37)46-40)42-34-15-7-5-13-32(34)41(33-14-6-8-16-35(33)42)29-20-19-27-11-3-4-12-28(27)25-29/h3-26H,1-2H3.
What are the key properties of 12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole?
12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole 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 12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole is sourced from PubChem (CID 122415734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).