CID 158425358

C135H99B2Br3N11O4 — CID 158425358

IUPAC—
SMILESBrc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.Brc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2ccc(-c3nccc4ccccc34)cc2)OC1(C)C.O[B]Oc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nccc6ccccc56)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1
InChIInChI=1S/C48H32N4.C33H22BrN3.C21H22BNO2.C21H13Br2N3.C12H10BO2/c1-4-12-33(13-5-1)34-20-22-35(23-21-34)41-30-42(36-24-26-38(27-25-36)45-44-19-11-10-14-37(44)28-29-49-45)32-43(31-41)48-51-46(39-15-6-2-7-16-39)50-47(52-48)40-17-8-3-9-18-40;34-30-21-28(25-18-16-24(17-19-25)23-10-4-1-5-11-23)20-29(22-30)33-36-31(26-12-6-2-7-13-26)35-32(37-33)27-14-8-3-9-15-27;1-20(2)21(3,4)25-22(24-20)17-11-9-16(10-12-17)19-18-8-6-5-7-15(18)13-14-23-19;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;14-13-15-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-32H;1-22H;5-14H,1-4H3;1-13H;1-9,14H
InChIKeyKDHIVOHUYAOVMB-UHFFFAOYSA-N
MW2200.69 g/mol
LogP33.92
Rot. Bonds20

About CID 158425358

CID 158425358 (PubChem CID 158425358) has the molecular formula C135H99B2Br3N11O4 and a molecular weight of 2200.69 g/mol.

Molecular Properties

Compound NameCID 158425358
PubChem CID158425358
Molecular FormulaC135H99B2Br3N11O4
Molecular Weight2200.69 g/mol
Exact Mass2196.56
IUPAC Name—
SMILESBrc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.Brc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2ccc(-c3nccc4ccccc34)cc2)OC1(C)C.O[B]Oc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nccc6ccccc56)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1
InChIInChI=1S/C48H32N4.C33H22BrN3.C21H22BNO2.C21H13Br2N3.C12H10BO2/c1-4-12-33(13-5-1)34-20-22-35(23-21-34)41-30-42(36-24-26-38(27-25-36)45-44-19-11-10-14-37(44)28-29-49-45)32-43(31-41)48-51-46(39-15-6-2-7-16-39)50-47(52-48)40-17-8-3-9-18-40;34-30-21-28(25-18-16-24(17-19-25)23-10-4-1-5-11-23)20-29(22-30)33-36-31(26-12-6-2-7-13-26)35-32(37-33)27-14-8-3-9-15-27;1-20(2)21(3,4)25-22(24-20)17-11-9-16(10-12-17)19-18-8-6-5-7-15(18)13-14-23-19;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;14-13-15-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-32H;1-22H;5-14H,1-4H3;1-13H;1-9,14H
InChIKeyKDHIVOHUYAOVMB-UHFFFAOYSA-N
XLogP33.92
TPSA189.71 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002200.69
LogP ≤ 533.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 159280875
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline
CID 58322582
1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline
CID 90401606
1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline
CID 163990353
2-(3,5-diphenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
CID 140796956
2-(3,5-diphenylphenyl)-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
CID 140838593
2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 139034816
3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline
CID 140797039
1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786417
2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-[4-(4,5,6-triphenylpyrimidin-2-yl)phenyl]phenyl]-1,3,5-triazine;4,5,6-triphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 158138915
2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;4-bromo-2,6-dipyridin-2-ylpyridine
CID 158678440
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582323

Frequently Asked Questions

What is the IUPAC name of CID 158425358?
The IUPAC name of CID 158425358 (CID 158425358) is not available.
What is the SMILES notation for CID 158425358?
The canonical SMILES for CID 158425358 is Brc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.Brc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2ccc(-c3nccc4ccccc34)cc2)OC1(C)C.O[B]Oc1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nccc6ccccc56)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1.
What is the InChIKey of CID 158425358?
The InChIKey is KDHIVOHUYAOVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4.C33H22BrN3.C21H22BNO2.C21H13Br2N3.C12H10BO2/c1-4-12-33(13-5-1)34-20-22-35(23-21-34)41-30-42(36-24-26-38(27-25-36)45-44-19-11-10-14-37(44)28-29-49-45)32-43(31-41)48-51-46(39-15-6-2-7-16-39)50-47(52-48)40-17-8-3-9-18-40;34-30-21-28(25-18-16-24(17-19-25)23-10-4-1-5-11-23)20-29(22-30)33-36-31(26-12-6-2-7-13-26)35-32(37-33)27-14-8-3-9-15-27;1-20(2)21(3,4)25-22(24-20)17-11-9-16(10-12-17)19-18-8-6-5-7-15(18)13-14-23-19;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;14-13-15-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-32H;1-22H;5-14H,1-4H3;1-13H;1-9,14H.
What are the key properties of CID 158425358?
CID 158425358 has a molecular weight of 2200.69 g/mol, XLogP of 33.92, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158425358 is sourced from PubChem (CID 158425358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).