4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C116H82BBrN6O2 — CID 158725248

IUPAC4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESBrc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1.CC1(C)OB(c2ccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)cc2)OC1(C)C.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C55H35N3.C33H28BNO2.C28H19BrN2/c1-3-13-36(14-4-1)37-23-29-40(30-24-37)50-35-51(58-55(57-50)43-15-5-2-6-16-43)41-31-25-38(26-32-41)39-27-33-42(34-28-39)54-53-47-20-10-8-18-45(47)44-17-7-9-19-46(44)52(53)48-21-11-12-22-49(48)56-54;1-32(2)33(3,4)37-34(36-32)22-19-17-21(18-20-22)31-30-26-14-8-6-12-24(26)23-11-5-7-13-25(23)29(30)27-15-9-10-16-28(27)35-31;29-25-17-15-23(16-18-25)27-19-26(30-28(31-27)24-9-5-2-6-10-24)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1-35H;5-20H,1-4H3;1-19H
InChIKeyIKKMWYDCRFEGEW-UHFFFAOYSA-N
MW1682.69 g/mol
LogP30.05
Rot. Bonds12

About 4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 158725248) has the molecular formula C116H82BBrN6O2 and a molecular weight of 1682.69 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID158725248
Molecular FormulaC116H82BBrN6O2
Molecular Weight1682.69 g/mol
Exact Mass1680.58
IUPAC Name4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESBrc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1.CC1(C)OB(c2ccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)cc2)OC1(C)C.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C55H35N3.C33H28BNO2.C28H19BrN2/c1-3-13-36(14-4-1)37-23-29-40(30-24-37)50-35-51(58-55(57-50)43-15-5-2-6-16-43)41-31-25-38(26-32-41)39-27-33-42(34-28-39)54-53-47-20-10-8-18-45(47)44-17-7-9-19-46(44)52(53)48-21-11-12-22-49(48)56-54;1-32(2)33(3,4)37-34(36-32)22-19-17-21(18-20-22)31-30-26-14-8-6-12-24(26)23-11-5-7-13-25(23)29(30)27-15-9-10-16-28(27)35-31;29-25-17-15-23(16-18-25)27-19-26(30-28(31-27)24-9-5-2-6-10-24)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1-35H;5-20H,1-4H3;1-19H
InChIKeyIKKMWYDCRFEGEW-UHFFFAOYSA-N
XLogP30.05
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001682.69
LogP ≤ 530.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene with MolForge

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Related Compounds

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CID 101445895
2,6,8-Tri(4-bromophenyl)-1,3,7-triazapyrene
CID 129795946
7,18-Bis(4-bromo-2-fluorophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
CID 51032438
4-Phenyl-2-[2,4,5-tris(4-phenylquinazolin-2-yl)phenyl]quinazoline
CID 57615260
2-Phenyl-4-[2,4,5-tris(2-phenylquinazolin-4-yl)phenyl]quinazoline
CID 57615291
6-(4-Bromophenyl)-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
CID 58370890
12,14-Bis(4-bromophenyl)-6-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
CID 58370892
2-[3-(4,6-Dinaphthalen-2-ylpyrimidin-2-yl)-5-quinolin-2-ylphenyl]quinoline
CID 58518517
2-[3-(2,6-Dinaphthalen-2-ylpyrimidin-4-yl)-5-quinolin-2-ylphenyl]quinoline
CID 58518544
4,13-Bis(4-bromophenyl)-3,5,12,14-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene
CID 59715567
6-(4-Bromophenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
CID 68171006
2-(4-Bromophenyl)-4-naphthalen-2-ylquinazoline
CID 117692986

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 158725248) is 4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is Brc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1.CC1(C)OB(c2ccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)cc2)OC1(C)C.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is IKKMWYDCRFEGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3.C33H28BNO2.C28H19BrN2/c1-3-13-36(14-4-1)37-23-29-40(30-24-37)50-35-51(58-55(57-50)43-15-5-2-6-16-43)41-31-25-38(26-32-41)39-27-33-42(34-28-39)54-53-47-20-10-8-18-45(47)44-17-7-9-19-46(44)52(53)48-21-11-12-22-49(48)56-54;1-32(2)33(3,4)37-34(36-32)22-19-17-21(18-20-22)31-30-26-14-8-6-12-24(26)23-11-5-7-13-25(23)29(30)27-15-9-10-16-28(27)35-31;29-25-17-15-23(16-18-25)27-19-26(30-28(31-27)24-9-5-2-6-10-24)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1-35H;5-20H,1-4H3;1-19H.
What are the key properties of 4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 1682.69 g/mol, XLogP of 30.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;22-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 158725248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).