[6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane

C63H44B2Br2F20N2 — CID 177397945

IUPAC[6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(Br)cn3)c(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc2-c2cc(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)c(-c3ccc(Br)cn3)cc21
InChIInChI=1S/C63H44B2Br2F20N2/c1-3-5-7-9-11-13-19-63(20-14-12-10-8-6-4-2)33-21-31(37-17-15-27(66)25-88-37)35(64(39-43(68)51(76)59(84)52(77)44(39)69)40-45(70)53(78)60(85)54(79)46(40)71)23-29(33)30-24-36(32(22-34(30)63)38-18-16-28(67)26-89-38)65(41-47(72)55(80)61(86)56(81)48(41)73)42-49(74)57(82)62(87)58(83)50(42)75/h15-18,21-26H,3-14,19-20H2,1-2H3
InChIKeyUQRSUKVBBHKYQE-UHFFFAOYSA-N
MW1390.45 g/mol
LogP16.92
Rot. Bonds22

About [6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane

[6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 177397945) has the molecular formula C63H44B2Br2F20N2 and a molecular weight of 1390.45 g/mol. Its IUPAC name is [6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Name[6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID177397945
Molecular FormulaC63H44B2Br2F20N2
Molecular Weight1390.45 g/mol
Exact Mass1388.17
IUPAC Name[6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(Br)cn3)c(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc2-c2cc(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)c(-c3ccc(Br)cn3)cc21
InChIInChI=1S/C63H44B2Br2F20N2/c1-3-5-7-9-11-13-19-63(20-14-12-10-8-6-4-2)33-21-31(37-17-15-27(66)25-88-37)35(64(39-43(68)51(76)59(84)52(77)44(39)69)40-45(70)53(78)60(85)54(79)46(40)71)23-29(33)30-24-36(32(22-34(30)63)38-18-16-28(67)26-89-38)65(41-47(72)55(80)61(86)56(81)48(41)73)42-49(74)57(82)62(87)58(83)50(42)75/h15-18,21-26H,3-14,19-20H2,1-2H3
InChIKeyUQRSUKVBBHKYQE-UHFFFAOYSA-N
XLogP16.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001390.45
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6,6'-(4'',6'-Di-tert-butyl-[1,1':3',1'':3'',1'''-quaterphenyl]-4',6''-diyl)bis(3-fluoropyridine)
CID 155908893
2-(4,4'-Di-tert-butyl-2'-(5-(trifluoromethyl)pyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908906
2-(4-(Tert-butyl)-2-(5-fluoropyridin-2-yl)-[1,1':4',1''-terphenyl]-2'-yl)-3-methylpyridine
CID 155908918
2-(4,4'-Di-tert-butyl-6'-(5-fluoropyridin-2-yl)-[1,1':3',1''-terphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908927
2-(4-Bromo-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908957
2,2'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoro-4-methylpyridine)
CID 155908959
4-(9,9-Dihexylfluoren-2-yl)-2-phenyl-6-pyridin-2-ylpyridine
CID 67471921
2-[3-[3-(3-Pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine
CID 58068248
2-[3-[2,5-Diphenyl-4-(2,3,4,6-tetrafluoro-5-pyridin-2-ylphenyl)phenyl]-2,4,5,6-tetrafluorophenyl]pyridine
CID 59609340
2-[3-[2,5-Bis(2-methylphenyl)-4-(2,3,4,6-tetrafluoro-5-pyridin-2-ylphenyl)phenyl]-2,4,5,6-tetrafluorophenyl]pyridine
CID 59609432
5-Phenyl-2-[5,6,7,8-tetrafluoro-9-methyl-9-(trifluoromethyl)fluoren-2-yl]pyridine
CID 59859338
2-Pyridin-2-yl-6-(8,9,10,11-tetrafluoro-7,12-diphenylbenzo[k]fluoranthen-3-yl)pyridine
CID 68189055

Frequently Asked Questions

What is the IUPAC name of [6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane?
The IUPAC name of [6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane (CID 177397945) is [6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for [6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for [6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(Br)cn3)c(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc2-c2cc(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)c(-c3ccc(Br)cn3)cc21.
What is the InChIKey of [6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane?
The InChIKey is UQRSUKVBBHKYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H44B2Br2F20N2/c1-3-5-7-9-11-13-19-63(20-14-12-10-8-6-4-2)33-21-31(37-17-15-27(66)25-88-37)35(64(39-43(68)51(76)59(84)52(77)44(39)69)40-45(70)53(78)60(85)54(79)46(40)71)23-29(33)30-24-36(32(22-34(30)63)38-18-16-28(67)26-89-38)65(41-47(72)55(80)61(86)56(81)48(41)73)42-49(74)57(82)62(87)58(83)50(42)75/h15-18,21-26H,3-14,19-20H2,1-2H3.
What are the key properties of [6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane?
[6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 1390.45 g/mol, XLogP of 16.92, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2,7-bis(5-bromo-2-pyridinyl)-9,9-dioctylfluoren-3-yl]-bis(2,3,4,5,6-pentafluorophenyl)borane is sourced from PubChem (CID 177397945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).