9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

C66H52BBrN4O2 — CID 160965387

IUPAC9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESBrc1c2ccccc2c(-c2ccccc2)c2ccccc12.CC1(C)OB(c2ccc(-c3ncccn3)cc2)OC1(C)C.c1ccc(-c2c3ccccc3c(-c3ccc(-c4ncccn4)cc3)c3ccccc23)cc1
InChIInChI=1S/C30H20N2.C20H13Br.C16H19BN2O2/c1-2-9-21(10-3-1)28-24-11-4-6-13-26(24)29(27-14-7-5-12-25(27)28)22-15-17-23(18-16-22)30-31-19-8-20-32-30;21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;1-15(2)16(3,4)21-17(20-15)13-8-6-12(7-9-13)14-18-10-5-11-19-14/h1-20H;1-13H;5-11H,1-4H3
InChIKeySXNZNSZEYOCJFU-UHFFFAOYSA-N
MW1023.88 g/mol
LogP16.65
Rot. Bonds6

About 9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 160965387) has the molecular formula C66H52BBrN4O2 and a molecular weight of 1023.88 g/mol. Its IUPAC name is 9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID160965387
Molecular FormulaC66H52BBrN4O2
Molecular Weight1023.88 g/mol
Exact Mass1022.34
IUPAC Name9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESBrc1c2ccccc2c(-c2ccccc2)c2ccccc12.CC1(C)OB(c2ccc(-c3ncccn3)cc2)OC1(C)C.c1ccc(-c2c3ccccc3c(-c3ccc(-c4ncccn4)cc3)c3ccccc23)cc1
InChIInChI=1S/C30H20N2.C20H13Br.C16H19BN2O2/c1-2-9-21(10-3-1)28-24-11-4-6-13-26(24)29(27-14-7-5-12-25(27)28)22-15-17-23(18-16-22)30-31-19-8-20-32-30;21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;1-15(2)16(3,4)21-17(20-15)13-8-6-12(7-9-13)14-18-10-5-11-19-14/h1-20H;1-13H;5-11H,1-4H3
InChIKeySXNZNSZEYOCJFU-UHFFFAOYSA-N
XLogP16.65
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.88
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 159194183
2-(3-Bromonaphthalen-2-yl)pyrimidine
CID 102173412
4-(10-Bromo-anthracen-9-yl)-2-phenyl-6-pyridine-2-yl-pyrimidine
CID 23088516
2-(10-Bromoanthracen-9-yl)-5-phenylpyrimidine
CID 77230918
4-(10-Bromo-anthracen-9-yl)-6-naphthalen-1-yl-phenyl-pyrimidine
CID 86606378
5-(10-Bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine
CID 86676451
2-(7-Bromopyren-2-yl)-4-pyridin-4-ylpyrimidine
CID 117944317
5-(6,11-Dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine
CID 118115392
2,4-Bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine
CID 129258764
2,4-Bis(4-bromonaphthalen-1-yl)-6-[6-(4-methylphenyl)-3-pyridinyl]-1,3,5-triazine
CID 129258765
5-(10-Bromoanthracen-9-yl)-2-phenylpyrimidine
CID 132273708
2-(10-Bromo-9-anthracenyl)pyrimidine
CID 132273752

Frequently Asked Questions

What is the IUPAC name of 9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 160965387) is 9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is Brc1c2ccccc2c(-c2ccccc2)c2ccccc12.CC1(C)OB(c2ccc(-c3ncccn3)cc2)OC1(C)C.c1ccc(-c2c3ccccc3c(-c3ccc(-c4ncccn4)cc3)c3ccccc23)cc1.
What is the InChIKey of 9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is SXNZNSZEYOCJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2.C20H13Br.C16H19BN2O2/c1-2-9-21(10-3-1)28-24-11-4-6-13-26(24)29(27-14-7-5-12-25(27)28)22-15-17-23(18-16-22)30-31-19-8-20-32-30;21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;1-15(2)16(3,4)21-17(20-15)13-8-6-12(7-9-13)14-18-10-5-11-19-14/h1-20H;1-13H;5-11H,1-4H3.
What are the key properties of 9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 1023.88 g/mol, XLogP of 16.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-10-phenylanthracene;2-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 160965387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).