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

C51H34S — CID 122426915

IUPAC12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
SMILESCC1(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc3)ccc2-c2ccc3c(sc4ccccc43)c21
InChIInChI=1S/C51H34S/c1-51(2)45-30-35(25-26-37(45)43-27-28-44-38-13-9-10-18-46(38)52-50(44)49(43)51)32-19-22-33(23-20-32)47-39-14-5-7-16-41(39)48(42-17-8-6-15-40(42)47)36-24-21-31-11-3-4-12-34(31)29-36/h3-30H,1-2H3
InChIKeyGFKVGPNOZUXHKW-UHFFFAOYSA-N
MW678.90 g/mol
LogP14.82
Rot. Bonds3

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

12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole (PubChem CID 122426915) has the molecular formula C51H34S and a molecular weight of 678.90 g/mol. Its IUPAC name is 12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole.

Molecular Properties

Compound Name12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
PubChem CID122426915
Molecular FormulaC51H34S
Molecular Weight678.90 g/mol
Exact Mass678.24
IUPAC Name12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
SMILESCC1(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc3)ccc2-c2ccc3c(sc4ccccc43)c21
InChIInChI=1S/C51H34S/c1-51(2)45-30-35(25-26-37(45)43-27-28-44-38-13-9-10-18-46(38)52-50(44)49(43)51)32-19-22-33(23-20-32)47-39-14-5-7-16-41(39)48(42-17-8-6-15-40(42)47)36-24-21-31-11-3-4-12-34(31)29-36/h3-30H,1-2H3
InChIKeyGFKVGPNOZUXHKW-UHFFFAOYSA-N
XLogP14.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.90
LogP ≤ 514.82
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
23,23-dimethyl-19-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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 167022397
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
12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole
CID 122415734
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
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
CID 122425798
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
9-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene
CID 59725436
3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene
CID 130189757
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
16,16-dimethyl-20-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
CID 167022334

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole?
The IUPAC name of 12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole (CID 122426915) is 12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole.
What is the SMILES notation for 12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole?
The canonical SMILES for 12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole is CC1(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc3)ccc2-c2ccc3c(sc4ccccc43)c21.
What is the InChIKey of 12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole?
The InChIKey is GFKVGPNOZUXHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34S/c1-51(2)45-30-35(25-26-37(45)43-27-28-44-38-13-9-10-18-46(38)52-50(44)49(43)51)32-19-22-33(23-20-32)47-39-14-5-7-16-41(39)48(42-17-8-6-15-40(42)47)36-24-21-31-11-3-4-12-34(31)29-36/h3-30H,1-2H3.
What are the key properties of 12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole?
12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole has a molecular weight of 678.90 g/mol, XLogP of 14.82, 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-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole is sourced from PubChem (CID 122426915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).