2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane

C105H148Br2Sn2 — CID 158576273

IUPAC2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccccc3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCCCC1(CCCCCCCC)c2cc([Sn](C)(C)C)ccc2-c2ccc([Sn](C)(C)C)cc21
InChIInChI=1S/C41H50.C29H40Br2.C29H40.6CH3.2Sn/c1-3-5-7-9-11-19-29-41(30-20-12-10-8-6-4-2)39-31-35(33-21-15-13-16-22-33)25-27-37(39)38-28-26-36(32-40(38)41)34-23-17-14-18-24-34;1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29;1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29;;;;;;;;/h13-18,21-28,31-32H,3-12,19-20,29-30H2,1-2H3;15-18,21-22H,3-14,19-20H2,1-2H3;13-14,19-22H,3-12,17-18,23-24H2,1-2H3;6*1H3;;
InChIKeyHSRQYRLYLJUVLY-UHFFFAOYSA-N
MW1807.57 g/mol
LogP34.31
Rot. Bonds46

About 2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane

2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane (PubChem CID 158576273) has the molecular formula C105H148Br2Sn2 and a molecular weight of 1807.57 g/mol. Its IUPAC name is 2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane.

Molecular Properties

Compound Name2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane
PubChem CID158576273
Molecular FormulaC105H148Br2Sn2
Molecular Weight1807.57 g/mol
Exact Mass1806.80
IUPAC Name2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccccc3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCCCC1(CCCCCCCC)c2cc([Sn](C)(C)C)ccc2-c2ccc([Sn](C)(C)C)cc21
InChIInChI=1S/C41H50.C29H40Br2.C29H40.6CH3.2Sn/c1-3-5-7-9-11-19-29-41(30-20-12-10-8-6-4-2)39-31-35(33-21-15-13-16-22-33)25-27-37(39)38-28-26-36(32-40(38)41)34-23-17-14-18-24-34;1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29;1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29;;;;;;;;/h13-18,21-28,31-32H,3-12,19-20,29-30H2,1-2H3;15-18,21-22H,3-14,19-20H2,1-2H3;13-14,19-22H,3-12,17-18,23-24H2,1-2H3;6*1H3;;
InChIKeyHSRQYRLYLJUVLY-UHFFFAOYSA-N
XLogP34.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds46
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001807.57
LogP ≤ 534.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane with MolForge

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Related Compounds

2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-bromo-7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 59512866
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
2-bromo-9,9-dihexylfluorene
CID 18674600
4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde
CID 169223631
2-[4-[9,9-dihexyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 101441891
2,7-bis[4-(4-bromophenyl)-2-methylphenyl]-9,9-dihexylfluorene
CID 155761650
2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene
CID 155761603

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane?
The IUPAC name of 2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane (CID 158576273) is 2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane.
What is the SMILES notation for 2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane?
The canonical SMILES for 2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccccc3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCCCC1(CCCCCCCC)c2cc([Sn](C)(C)C)ccc2-c2ccc([Sn](C)(C)C)cc21.
What is the InChIKey of 2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane?
The InChIKey is HSRQYRLYLJUVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50.C29H40Br2.C29H40.6CH3.2Sn/c1-3-5-7-9-11-19-29-41(30-20-12-10-8-6-4-2)39-31-35(33-21-15-13-16-22-33)25-27-37(39)38-28-26-36(32-40(38)41)34-23-17-14-18-24-34;1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29;1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29;;;;;;;;/h13-18,21-28,31-32H,3-12,19-20,29-30H2,1-2H3;15-18,21-22H,3-14,19-20H2,1-2H3;13-14,19-22H,3-12,17-18,23-24H2,1-2H3;6*1H3;;.
What are the key properties of 2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane?
2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane has a molecular weight of 1807.57 g/mol, XLogP of 34.31, 46 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane is sourced from PubChem (CID 158576273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).