CID 158916182

C127H90BBr2F2N4O2Si2 — CID 158916182

IUPAC—
SMILESBrc1c(-n2c3ccccc3c3ccccc32)cccc1-n1c2ccccc2c2ccccc21.Fc1cccc(F)c1Br.O[B]Oc1cccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1.c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3c(-n4c5ccccc5c5ccccc54)cccc3-n3c4ccccc4c4ccccc43)c2)cc1.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C54H38N2Si.C30H19BrN2.C24H20BO2Si.C13H10.C6H3BrF2/c1-4-21-40(22-5-1)57(41-23-6-2-7-24-41,42-25-8-3-9-26-42)43-27-18-20-39(38-43)54-52(55-48-32-14-10-28-44(48)45-29-11-15-33-49(45)55)36-19-37-53(54)56-50-34-16-12-30-46(50)47-31-13-17-35-51(47)56;31-30-28(32-24-14-5-1-10-20(24)21-11-2-6-15-25(21)32)18-9-19-29(30)33-26-16-7-3-12-22(26)23-13-4-8-17-27(23)33;26-25-27-20-11-10-18-24(19-20)28(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;7-6-4(8)2-1-3-5(6)9/h1-38H;1-19H;1-19,26H;1-8H,9H2;1-3H
InChIKeyPOLIYYAMZMHDNC-UHFFFAOYSA-N
MW1968.93 g/mol
LogP27.52
Rot. Bonds15

About CID 158916182

CID 158916182 (PubChem CID 158916182) has the molecular formula C127H90BBr2F2N4O2Si2 and a molecular weight of 1968.93 g/mol.

Molecular Properties

Compound NameCID 158916182
PubChem CID158916182
Molecular FormulaC127H90BBr2F2N4O2Si2
Molecular Weight1968.93 g/mol
Exact Mass1965.50
IUPAC Name—
SMILESBrc1c(-n2c3ccccc3c3ccccc32)cccc1-n1c2ccccc2c2ccccc21.Fc1cccc(F)c1Br.O[B]Oc1cccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1.c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3c(-n4c5ccccc5c5ccccc54)cccc3-n3c4ccccc4c4ccccc43)c2)cc1.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C54H38N2Si.C30H19BrN2.C24H20BO2Si.C13H10.C6H3BrF2/c1-4-21-40(22-5-1)57(41-23-6-2-7-24-41,42-25-8-3-9-26-42)43-27-18-20-39(38-43)54-52(55-48-32-14-10-28-44(48)45-29-11-15-33-49(45)55)36-19-37-53(54)56-50-34-16-12-30-46(50)47-31-13-17-35-51(47)56;31-30-28(32-24-14-5-1-10-20(24)21-11-2-6-15-25(21)32)18-9-19-29(30)33-26-16-7-3-12-22(26)23-13-4-8-17-27(23)33;26-25-27-20-11-10-18-24(19-20)28(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;7-6-4(8)2-1-3-5(6)9/h1-38H;1-19H;1-19,26H;1-8H,9H2;1-3H
InChIKeyPOLIYYAMZMHDNC-UHFFFAOYSA-N
XLogP27.52
TPSA49.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001968.93
LogP ≤ 527.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

CID 162260109
CID 162260109
9-(2-bromo-3-carbazol-9-ylphenyl)carbazole;2-bromo-1,3-difluorobenzene;1-bromo-3-fluorobenzene;9-(3-bromophenyl)-3-carbazol-9-ylcarbazole;bis([3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]boronic acid);9H-fluorene;9-(9H-fluoren-3-yl)carbazole
CID 159846719
triphenyl-[3-[2-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]phenyl]silane
CID 169290688
triphenyl-[9-[9-(2-phenylphenyl)carbazol-2-yl]carbazol-3-yl]silane
CID 170515042
CID 167347929
CID 167347929
[3-[3-(2-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]-triphenylsilane
CID 162490205
9-(3-bromophenyl)-10-phenylanthracene;9H-fluorene;9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 159545933
2-[5-(2-carbazol-9-ylphenyl)-2-chloro-3-[4-(3-triphenylsilylphenyl)phenoxy]phenyl]phenol
CID 177105090
CID 140790252
CID 140790252
[3-[4-(2-carbazol-9-ylphenyl)-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-phenyl-bis(3-phenylphenyl)silane
CID 168836386
9-[2-(9H-fluoren-3-yl)phenyl]carbazole
CID 157409452
[9-(1,9-diphenylcarbazol-2-yl)carbazol-3-yl]-triphenylsilane
CID 170516340

Frequently Asked Questions

What is the IUPAC name of CID 158916182?
The IUPAC name of CID 158916182 (CID 158916182) is not available.
What is the SMILES notation for CID 158916182?
The canonical SMILES for CID 158916182 is Brc1c(-n2c3ccccc3c3ccccc32)cccc1-n1c2ccccc2c2ccccc21.Fc1cccc(F)c1Br.O[B]Oc1cccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1.c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3c(-n4c5ccccc5c5ccccc54)cccc3-n3c4ccccc4c4ccccc43)c2)cc1.c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of CID 158916182?
The InChIKey is POLIYYAMZMHDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N2Si.C30H19BrN2.C24H20BO2Si.C13H10.C6H3BrF2/c1-4-21-40(22-5-1)57(41-23-6-2-7-24-41,42-25-8-3-9-26-42)43-27-18-20-39(38-43)54-52(55-48-32-14-10-28-44(48)45-29-11-15-33-49(45)55)36-19-37-53(54)56-50-34-16-12-30-46(50)47-31-13-17-35-51(47)56;31-30-28(32-24-14-5-1-10-20(24)21-11-2-6-15-25(21)32)18-9-19-29(30)33-26-16-7-3-12-22(26)23-13-4-8-17-27(23)33;26-25-27-20-11-10-18-24(19-20)28(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;7-6-4(8)2-1-3-5(6)9/h1-38H;1-19H;1-19,26H;1-8H,9H2;1-3H.
What are the key properties of CID 158916182?
CID 158916182 has a molecular weight of 1968.93 g/mol, XLogP of 27.52, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158916182 is sourced from PubChem (CID 158916182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).