2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline

C100H70BBrN2O2 — CID 158121257

IUPAC2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
SMILESBrc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.CC1(C)OB(c2cc3ccccc3c3ncccc23)OC1(C)C.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5cc6ccccc6c6ncccc56)ccc34)ccc2c1
InChIInChI=1S/C47H29N.C34H21Br.C19H20BNO2/c1-3-12-32-26-36(21-19-30(32)10-1)45-39-16-7-8-17-40(39)46(37-22-20-31-11-2-4-13-33(31)27-37)44-29-35(23-24-41(44)45)43-28-34-14-5-6-15-38(34)47-42(43)18-9-25-48-47;35-28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;1-18(2)19(3,4)23-20(22-18)16-12-13-8-5-6-9-14(13)17-15(16)10-7-11-21-17/h1-29H;1-21H;5-12H,1-4H3
InChIKeyFRQBCSIXZZTWIF-UHFFFAOYSA-N
MW1422.39 g/mol
LogP27.08
Rot. Bonds6

About 2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline

2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline (PubChem CID 158121257) has the molecular formula C100H70BBrN2O2 and a molecular weight of 1422.39 g/mol. Its IUPAC name is 2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline.

Molecular Properties

Compound Name2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
PubChem CID158121257
Molecular FormulaC100H70BBrN2O2
Molecular Weight1422.39 g/mol
Exact Mass1420.47
IUPAC Name2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
SMILESBrc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.CC1(C)OB(c2cc3ccccc3c3ncccc23)OC1(C)C.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5cc6ccccc6c6ncccc56)ccc34)ccc2c1
InChIInChI=1S/C47H29N.C34H21Br.C19H20BNO2/c1-3-12-32-26-36(21-19-30(32)10-1)45-39-16-7-8-17-40(39)46(37-22-20-31-11-2-4-13-33(31)27-37)44-29-35(23-24-41(44)45)43-28-34-14-5-6-15-38(34)47-42(43)18-9-25-48-47;35-28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;1-18(2)19(3,4)23-20(22-18)16-12-13-8-5-6-9-14(13)17-15(16)10-7-11-21-17/h1-29H;1-21H;5-12H,1-4H3
InChIKeyFRQBCSIXZZTWIF-UHFFFAOYSA-N
XLogP27.08
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001422.39
LogP ≤ 527.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline with MolForge

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Related Compounds

10-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
CID 101549390
10-(4-Bromophenyl)benzo[h]quinoline
CID 117994206
2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine
CID 130443794
8-bromo-5-(trifluoromethyl)quinoline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[5-(trifluoromethyl)quinolin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158163663
6-Bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 158672924
4-Bromo-2-(trifluoromethyl)aniline;6-bromo-8-(trifluoromethyl)quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 160009468
4-(3-Bromophenyl)-3-methyl-8-(trifluoromethyl)quinoline;3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline
CID 160246527
10-Bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine
CID 160913415
3-[4(4-Bromobenzylidene)aminophenyl]-1-phenyl-4,7-phenanthroline
CID 15686729
4,7-Bis(9-bromoanthracen-1-yl)-1,10-phenanthroline
CID 91251642
5-Phenyl-8-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinoline
CID 162398670
Zxcvodfyvcyzoz-uhfffaoysa-
CID 11827422

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline?
The IUPAC name of 2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline (CID 158121257) is 2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline.
What is the SMILES notation for 2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline?
The canonical SMILES for 2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline is Brc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.CC1(C)OB(c2cc3ccccc3c3ncccc23)OC1(C)C.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5cc6ccccc6c6ncccc56)ccc34)ccc2c1.
What is the InChIKey of 2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline?
The InChIKey is FRQBCSIXZZTWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N.C34H21Br.C19H20BNO2/c1-3-12-32-26-36(21-19-30(32)10-1)45-39-16-7-8-17-40(39)46(37-22-20-31-11-2-4-13-33(31)27-37)44-29-35(23-24-41(44)45)43-28-34-14-5-6-15-38(34)47-42(43)18-9-25-48-47;35-28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;1-18(2)19(3,4)23-20(22-18)16-12-13-8-5-6-9-14(13)17-15(16)10-7-11-21-17/h1-29H;1-21H;5-12H,1-4H3.
What are the key properties of 2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline?
2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline has a molecular weight of 1422.39 g/mol, XLogP of 27.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9,10-dinaphthalen-2-ylanthracene;5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzo[h]quinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline is sourced from PubChem (CID 158121257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).