4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene

C51H34S — CID 59196128

IUPAC4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4cccc5c4sc4ccccc45)c4ccc(-c5cccc6ccccc56)cc34)cc21
InChIInChI=1S/C51H34S/c1-51(2)45-23-9-7-16-36(45)37-27-26-33(30-46(37)51)48-39-18-5-6-19-40(39)49(43-22-12-21-42-38-17-8-10-24-47(38)52-50(42)43)41-28-25-32(29-44(41)48)35-20-11-14-31-13-3-4-15-34(31)35/h3-30H,1-2H3
InChIKeyBPHIKNVDSOHROP-UHFFFAOYSA-N
MW678.90 g/mol
LogP14.82
Rot. Bonds3

About 4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene

4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene (PubChem CID 59196128) has the molecular formula C51H34S and a molecular weight of 678.90 g/mol. Its IUPAC name is 4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene.

Molecular Properties

Compound Name4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene
PubChem CID59196128
Molecular FormulaC51H34S
Molecular Weight678.90 g/mol
Exact Mass678.24
IUPAC Name4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4cccc5c4sc4ccccc45)c4ccc(-c5cccc6ccccc56)cc34)cc21
InChIInChI=1S/C51H34S/c1-51(2)45-23-9-7-16-36(45)37-27-26-33(30-46(37)51)48-39-18-5-6-19-40(39)49(43-22-12-21-42-38-17-8-10-24-47(38)52-50(42)43)41-28-25-32(29-44(41)48)35-20-11-14-31-13-3-4-15-34(31)35/h3-30H,1-2H3
InChIKeyBPHIKNVDSOHROP-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

14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175465
6-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene
CID 130191064
2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethylfluoren-4-yl)-10-(3-naphthalen-1-ylphenyl)anthracene
CID 59196314
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
4-[10-(11,11-dimethylbenzo[b]fluoren-3-yl)anthracen-9-yl]dibenzothiophene;11,11-dimethyl-3-[4-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene;11,11-dimethyl-3-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 160549896
4-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-7,7-dimethylbenzo[c]fluorene
CID 159232925
8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole
CID 122426698
4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]pyridine
CID 59194825
2-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]dibenzothiophene
CID 59196182
14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-(2-naphthalen-1-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 58175514
9-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)-2-naphthalen-1-ylanthracene;3-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]fluoranthene
CID 160542211
2-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)-9,10-diphenylanthracene
CID 58251720

Frequently Asked Questions

What is the IUPAC name of 4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene?
The IUPAC name of 4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene (CID 59196128) is 4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene.
What is the SMILES notation for 4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene?
The canonical SMILES for 4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4cccc5c4sc4ccccc45)c4ccc(-c5cccc6ccccc56)cc34)cc21.
What is the InChIKey of 4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene?
The InChIKey is BPHIKNVDSOHROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34S/c1-51(2)45-23-9-7-16-36(45)37-27-26-33(30-46(37)51)48-39-18-5-6-19-40(39)49(43-22-12-21-42-38-17-8-10-24-47(38)52-50(42)43)41-28-25-32(29-44(41)48)35-20-11-14-31-13-3-4-15-34(31)35/h3-30H,1-2H3.
What are the key properties of 4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene?
4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene 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 4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 59196128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).