2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid

C78H64BBrN2O2 — CID 157406723

IUPAC2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid
SMILESBrc1cc(-c2cccc3ccccc23)ccn1.CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2cc(-c4cccc5ccccc45)ccn2)cc1C3(C)C.CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(B(O)O)cc1C3(C)C
InChIInChI=1S/C39H31N.C24H23BO2.C15H10BrN/c1-38(2)33-15-8-7-13-29(33)31-22-36-32(23-35(31)38)30-17-16-26(20-34(30)39(36,3)4)37-21-25(18-19-40-37)28-14-9-11-24-10-5-6-12-27(24)28;1-23(2)19-8-6-5-7-15(19)17-12-22-18(13-21(17)23)16-10-9-14(25(26)27)11-20(16)24(22,3)4;16-15-10-12(8-9-17-15)14-7-3-5-11-4-1-2-6-13(11)14/h5-23H,1-4H3;5-13,26-27H,1-4H3;1-10H
InChIKeyBNUMOAFKNQBMRC-UHFFFAOYSA-N
MW1152.10 g/mol
LogP18.82
Rot. Bonds4

About 2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid

2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid (PubChem CID 157406723) has the molecular formula C78H64BBrN2O2 and a molecular weight of 1152.10 g/mol. Its IUPAC name is 2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid.

Molecular Properties

Compound Name2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid
PubChem CID157406723
Molecular FormulaC78H64BBrN2O2
Molecular Weight1152.10 g/mol
Exact Mass1150.42
IUPAC Name2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid
SMILESBrc1cc(-c2cccc3ccccc23)ccn1.CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2cc(-c4cccc5ccccc45)ccn2)cc1C3(C)C.CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(B(O)O)cc1C3(C)C
InChIInChI=1S/C39H31N.C24H23BO2.C15H10BrN/c1-38(2)33-15-8-7-13-29(33)31-22-36-32(23-35(31)38)30-17-16-26(20-34(30)39(36,3)4)37-21-25(18-19-40-37)28-14-9-11-24-10-5-6-12-27(24)28;1-23(2)19-8-6-5-7-15(19)17-12-22-18(13-21(17)23)16-10-9-14(25(26)27)11-20(16)24(22,3)4;16-15-10-12(8-9-17-15)14-7-3-5-11-4-1-2-6-13(11)14/h5-23H,1-4H3;5-13,26-27H,1-4H3;1-10H
InChIKeyBNUMOAFKNQBMRC-UHFFFAOYSA-N
XLogP18.82
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.10
LogP ≤ 518.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 88888720
7,12-Bis(4-tert-butylphenyl)-3-fluoranthen-3-ylbenzo[k]fluoranthene;3-fluoranthen-3-yl-7,12-bis[4-(trifluoromethyl)phenyl]benzo[k]fluoranthene;2-[3-[3-fluoranthen-3-yl-7-(3-pyridin-2-ylphenyl)benzo[k]fluoranthen-12-yl]phenyl]pyridine
CID 158342695
10-Anthracen-9-yl-9-(9,9-dimethylfluoren-4-yl)-2-methylanthracene;9-[10-(9,9-dimethylfluoren-4-yl)-3-methylanthracen-9-yl]acridine;10-[10-(9,9-dimethylfluoren-4-yl)-3-methylanthracen-9-yl]benzo[g]isoquinoline;9-(9,9-dimethylfluoren-4-yl)-2-methyl-10-[4-(trifluoromethyl)phenyl]anthracene
CID 158670324
CID 159004575
CID 159004575
2-[13,17,31,35-Tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine
CID 164933367
4-(13,18-Ditert-butyl-28-pyridin-4-yl-3-heptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,15,18,21,23,25,27-tridecaenyl)pyridine
CID 101510754
5-[9,9-Dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-5-fluorophenyl]isoquinoline
CID 59512889
5-[3,5-Bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-2-fluorophenyl]isoquinoline
CID 59512899
5-[3,5-Bis(9,9-diethylfluoren-2-yl)phenyl]-1-[3-[3-(9,9-diethylfluoren-2-yl)-5-[3-(3-phenylpentan-3-yl)phenyl]phenyl]-5-fluorophenyl]isoquinoline
CID 59512933
5-[3,5-Bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-5-fluorophenyl]isoquinoline
CID 59512936
5-[3,5-Bis(4-tert-butylphenyl)phenyl]-1-[3-[3,5-bis[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]-4-fluorophenyl]isoquinoline
CID 59512950
1-[3-[4-[6-[4-(2-Fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline
CID 157065072

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid?
The IUPAC name of 2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid (CID 157406723) is 2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid.
What is the SMILES notation for 2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid?
The canonical SMILES for 2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid is Brc1cc(-c2cccc3ccccc23)ccn1.CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2cc(-c4cccc5ccccc45)ccn2)cc1C3(C)C.CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(B(O)O)cc1C3(C)C.
What is the InChIKey of 2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid?
The InChIKey is BNUMOAFKNQBMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N.C24H23BO2.C15H10BrN/c1-38(2)33-15-8-7-13-29(33)31-22-36-32(23-35(31)38)30-17-16-26(20-34(30)39(36,3)4)37-21-25(18-19-40-37)28-14-9-11-24-10-5-6-12-27(24)28;1-23(2)19-8-6-5-7-15(19)17-12-22-18(13-21(17)23)16-10-9-14(25(26)27)11-20(16)24(22,3)4;16-15-10-12(8-9-17-15)14-7-3-5-11-4-1-2-6-13(11)14/h5-23H,1-4H3;5-13,26-27H,1-4H3;1-10H.
What are the key properties of 2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid?
2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid has a molecular weight of 1152.10 g/mol, XLogP of 18.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-naphthalen-1-ylpyridine;4-naphthalen-1-yl-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyridine;(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)boronic acid is sourced from PubChem (CID 157406723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).