2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine

C119H86B2Cl4N8O4 — CID 158246609

IUPAC2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine
SMILESC.CC1(C)OB(c2ccc(-c3cnc4ccccc4c3)cc2)OC1(C)C.Clc1cc(Cl)nc(Cl)n1.Clc1nc(-c2cc3ccccc3c3ccccc23)cc(-c2cc3ccccc3c3ccccc23)n1.OB(O)c1cc2ccccc2c2ccccc12.c1ccc2ncc(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)n4)cc3)cc2c1
InChIInChI=1S/C47H29N3.C32H19ClN2.C21H22BNO2.C14H11BO2.C4HCl3N2.CH4/c1-4-14-36-32(11-1)26-42(40-18-8-6-16-38(36)40)45-28-46(43-27-33-12-2-5-15-37(33)39-17-7-9-19-41(39)43)50-47(49-45)31-23-21-30(22-24-31)35-25-34-13-3-10-20-44(34)48-29-35;33-32-34-30(28-17-20-9-1-3-11-22(20)24-13-5-7-15-26(24)28)19-31(35-32)29-18-21-10-2-4-12-23(21)25-14-6-8-16-27(25)29;1-20(2)21(3,4)25-22(24-20)18-11-9-15(10-12-18)17-13-16-7-5-6-8-19(16)23-14-17;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;5-2-1-3(6)9-4(7)8-2;/h1-29H;1-19H;5-14H,1-4H3;1-9,16-17H;1H;1H4
InChIKeyGGEQNXLJWVRVJC-UHFFFAOYSA-N
MW1855.48 g/mol
LogP30.33
Rot. Bonds9

About 2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine

2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine (PubChem CID 158246609) has the molecular formula C119H86B2Cl4N8O4 and a molecular weight of 1855.48 g/mol. Its IUPAC name is 2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine.

Molecular Properties

Compound Name2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine
PubChem CID158246609
Molecular FormulaC119H86B2Cl4N8O4
Molecular Weight1855.48 g/mol
Exact Mass1852.57
IUPAC Name2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine
SMILESC.CC1(C)OB(c2ccc(-c3cnc4ccccc4c3)cc2)OC1(C)C.Clc1cc(Cl)nc(Cl)n1.Clc1nc(-c2cc3ccccc3c3ccccc23)cc(-c2cc3ccccc3c3ccccc23)n1.OB(O)c1cc2ccccc2c2ccccc12.c1ccc2ncc(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)n4)cc3)cc2c1
InChIInChI=1S/C47H29N3.C32H19ClN2.C21H22BNO2.C14H11BO2.C4HCl3N2.CH4/c1-4-14-36-32(11-1)26-42(40-18-8-6-16-38(36)40)45-28-46(43-27-33-12-2-5-15-37(33)39-17-7-9-19-41(39)43)50-47(49-45)31-23-21-30(22-24-31)35-25-34-13-3-10-20-44(34)48-29-35;33-32-34-30(28-17-20-9-1-3-11-22(20)24-13-5-7-15-26(24)28)19-31(35-32)29-18-21-10-2-4-12-23(21)25-14-6-8-16-27(25)29;1-20(2)21(3,4)25-22(24-20)18-11-9-15(10-12-18)17-13-16-7-5-6-8-19(16)23-14-17;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;5-2-1-3(6)9-4(7)8-2;/h1-29H;1-19H;5-14H,1-4H3;1-9,16-17H;1H;1H4
InChIKeyGGEQNXLJWVRVJC-UHFFFAOYSA-N
XLogP30.33
TPSA162.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001855.48
LogP ≤ 530.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine with MolForge

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Related Compounds

6-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;7-benzyl-4-chloro-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;2-[2,5-bis(trifluoromethyl)phenyl]-4-chloroquinazoline;4-chloro-6-(2-fluorophenyl)-2-[2-(trifluoromethyl)phenyl]pyrimidine;4-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]quinazoline;4-chloro-6-pyridin-2-yl-2-[2-(trifluoromethyl)phenyl]pyrimidine
CID 160401992
2-[2,3,4,5,6-Penta(quinazolin-2-yl)phenyl]quinazoline
CID 57615290
8-[4-[1-[4,6-Di(quinolin-8-yl)-1,3,5-triazin-2-yl]pyren-4-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline
CID 58233366
4-[4-[4-(10-Naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322591
3-[4-[4-(10-Naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322593
8-[4-[4-(10-Phenylanthracen-9-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322601
3-[4-[4-(10-Naphthalen-2-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322610
8-[4-[4-(10-Naphthalen-2-ylanthracen-9-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322624
4-[4-[4-(10-Naphthalen-2-ylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322633
4-[4-[4-(10-Phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322640
3-[4-[4-(10-Phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322645
8-[4-[4-(10-Naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322664

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine?
The IUPAC name of 2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine (CID 158246609) is 2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine.
What is the SMILES notation for 2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine?
The canonical SMILES for 2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine is C.CC1(C)OB(c2ccc(-c3cnc4ccccc4c3)cc2)OC1(C)C.Clc1cc(Cl)nc(Cl)n1.Clc1nc(-c2cc3ccccc3c3ccccc23)cc(-c2cc3ccccc3c3ccccc23)n1.OB(O)c1cc2ccccc2c2ccccc12.c1ccc2ncc(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)n4)cc3)cc2c1.
What is the InChIKey of 2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine?
The InChIKey is GGEQNXLJWVRVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3.C32H19ClN2.C21H22BNO2.C14H11BO2.C4HCl3N2.CH4/c1-4-14-36-32(11-1)26-42(40-18-8-6-16-38(36)40)45-28-46(43-27-33-12-2-5-15-37(33)39-17-7-9-19-41(39)43)50-47(49-45)31-23-21-30(22-24-31)35-25-34-13-3-10-20-44(34)48-29-35;33-32-34-30(28-17-20-9-1-3-11-22(20)24-13-5-7-15-26(24)28)19-31(35-32)29-18-21-10-2-4-12-23(21)25-14-6-8-16-27(25)29;1-20(2)21(3,4)25-22(24-20)18-11-9-15(10-12-18)17-13-16-7-5-6-8-19(16)23-14-17;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;5-2-1-3(6)9-4(7)8-2;/h1-29H;1-19H;5-14H,1-4H3;1-9,16-17H;1H;1H4.
What are the key properties of 2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine?
2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine has a molecular weight of 1855.48 g/mol, XLogP of 30.33, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-di(phenanthren-9-yl)pyrimidine;3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]quinoline;methane;phenanthren-9-ylboronic acid;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline;2,4,6-trichloropyrimidine is sourced from PubChem (CID 158246609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).