CID 159722355

C90H54BF4N10 — CID 159722355

IUPAC—
SMILESFc1nc(F)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1F.[B].c1ccc(-c2cc(-c3ccccc3)nc(-c3c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)c3-n3c4ccccc4c4ccccc43)n2)cc1
InChIInChI=1S/C69H43N7.C21H11F4N3.B/c1-3-23-44(24-4-1)54-43-55(45-25-5-2-6-26-45)71-67(70-54)64-65(73-56-35-15-7-27-46(56)47-28-8-16-36-57(47)73)68(75-60-39-19-11-31-50(60)51-32-12-20-40-61(51)75)72-69(76-62-41-21-13-33-52(62)53-34-14-22-42-63(53)76)66(64)74-58-37-17-9-29-48(58)49-30-10-18-38-59(49)74;22-17-16(18(23)20(25)28-19(17)24)21-26-14(12-7-3-1-4-8-12)11-15(27-21)13-9-5-2-6-10-13;/h1-43H;1-11H;
InChIKeyYPCHVGOSJVMHDR-UHFFFAOYSA-N
MW1362.30 g/mol
LogP22.31
Rot. Bonds10

About CID 159722355

CID 159722355 (PubChem CID 159722355) has the molecular formula C90H54BF4N10 and a molecular weight of 1362.30 g/mol.

Molecular Properties

Compound NameCID 159722355
PubChem CID159722355
Molecular FormulaC90H54BF4N10
Molecular Weight1362.30 g/mol
Exact Mass1361.46
IUPAC Name—
SMILESFc1nc(F)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1F.[B].c1ccc(-c2cc(-c3ccccc3)nc(-c3c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)c3-n3c4ccccc4c4ccccc43)n2)cc1
InChIInChI=1S/C69H43N7.C21H11F4N3.B/c1-3-23-44(24-4-1)54-43-55(45-25-5-2-6-26-45)71-67(70-54)64-65(73-56-35-15-7-27-46(56)47-28-8-16-36-57(47)73)68(75-60-39-19-11-31-50(60)51-32-12-20-40-61(51)75)72-69(76-62-41-21-13-33-52(62)53-34-14-22-42-63(53)76)66(64)74-58-37-17-9-29-48(58)49-30-10-18-38-59(49)74;22-17-16(18(23)20(25)28-19(17)24)21-26-14(12-7-3-1-4-8-12)11-15(27-21)13-9-5-2-6-10-13;/h1-43H;1-11H;
InChIKeyYPCHVGOSJVMHDR-UHFFFAOYSA-N
XLogP22.31
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001362.30
LogP ≤ 522.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine
CID 146472248
9-[3,5-di(carbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)-6-phenyl-2-pyridinyl]carbazole;9-[3,5-di(carbazol-9-yl)-4-(4,6-diphenyl-2-pyridinyl)-6-phenyl-2-pyridinyl]carbazole;9-[3,5-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)-6-phenyl-2-pyridinyl]carbazole;9-[3,5-di(carbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)-6-phenyl-2-pyridinyl]carbazole;9-[3,5-di(carbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-2-pyridinyl]carbazole
CID 159400771
3,6-dimethyl-9-[3,5,6-tri(carbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]carbazole
CID 146512463
9-[4-[2,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5,6-tri(carbazol-9-yl)-3-pyridinyl]carbazole
CID 158442826
3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146511875
11-[5-benzo[a]carbazol-11-yl-3,6-di(carbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzo[a]carbazole
CID 146511697
2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 156678674
2-[3-(4,6-diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine
CID 142508203
9-[2-(4,6-diphenylpyrimidin-2-yl)-3,4,5-tris(3-methylcarbazol-9-yl)-6-(6-methyl-2-pyridinyl)phenyl]-3-methylcarbazole
CID 151058896
9-[2,6-di(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-pyridin-2-yl-3-pyridinyl]-3,6-diphenylcarbazole
CID 137368341
2,7-di(carbazol-9-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole
CID 146280653
9-[3,4,5-tris(3-cyanocarbazol-9-yl)-2-(4,6-diphenylpyrimidin-2-yl)-6-pyridin-4-ylphenyl]carbazole-3-carbonitrile
CID 139545281

Frequently Asked Questions

What is the IUPAC name of CID 159722355?
The IUPAC name of CID 159722355 (CID 159722355) is not available.
What is the SMILES notation for CID 159722355?
The canonical SMILES for CID 159722355 is Fc1nc(F)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1F.[B].c1ccc(-c2cc(-c3ccccc3)nc(-c3c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)c3-n3c4ccccc4c4ccccc43)n2)cc1.
What is the InChIKey of CID 159722355?
The InChIKey is YPCHVGOSJVMHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H43N7.C21H11F4N3.B/c1-3-23-44(24-4-1)54-43-55(45-25-5-2-6-26-45)71-67(70-54)64-65(73-56-35-15-7-27-46(56)47-28-8-16-36-57(47)73)68(75-60-39-19-11-31-50(60)51-32-12-20-40-61(51)75)72-69(76-62-41-21-13-33-52(62)53-34-14-22-42-63(53)76)66(64)74-58-37-17-9-29-48(58)49-30-10-18-38-59(49)74;22-17-16(18(23)20(25)28-19(17)24)21-26-14(12-7-3-1-4-8-12)11-15(27-21)13-9-5-2-6-10-13;/h1-43H;1-11H;.
What are the key properties of CID 159722355?
CID 159722355 has a molecular weight of 1362.30 g/mol, XLogP of 22.31, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159722355 is sourced from PubChem (CID 159722355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).