CID 160936314

C134H93B17BrN4 — CID 160936314

IUPAC—
SMILESBrc1ccc(-c2cccc(-c3ccc4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4c3)c2)cc1.[B][B]B(B([B])[B])B(B([B])[B])B(B([B])[B])B([B])[B].c1ccc(-c2ccc(-n3c4ccccc4c4ccc(-c5cccc(-c6ccc(N(c7ccccc7)c7ccc8c(c7)C(c7ccccc7)(c7ccccc7)c7ccccc7-8)cc6)c5)cc43)cc2)cc1.c1ccc(Nc2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
InChIInChI=1S/C67H46N2.C36H24BrN.C31H23N.B17/c1-5-18-47(19-6-1)48-32-39-57(40-33-48)69-65-31-16-14-29-61(65)62-42-36-52(45-66(62)69)51-21-17-20-50(44-51)49-34-37-56(38-35-49)68(55-26-11-4-12-27-55)58-41-43-60-59-28-13-15-30-63(59)67(64(60)46-58,53-22-7-2-8-23-53)54-24-9-3-10-25-54;37-31-18-13-27(14-19-31)28-9-6-10-29(23-28)30-17-22-34-33-11-4-5-12-35(33)38(36(34)24-30)32-20-15-26(16-21-32)25-7-2-1-3-8-25;1-4-12-23(13-5-1)31(24-14-6-2-7-15-24)29-19-11-10-18-27(29)28-21-20-26(22-30(28)31)32-25-16-8-3-9-17-25;1-10-15(11(2)3)17(14(8)9)16(12(4)5)13(6)7/h1-46H;1-24H;1-22,32H;
InChIKeyNRCLOKNXZMSDFB-UHFFFAOYSA-N
MW2022.95 g/mol
LogP29.48
Rot. Bonds24

About CID 160936314

CID 160936314 (PubChem CID 160936314) has the molecular formula C134H93B17BrN4 and a molecular weight of 2022.95 g/mol.

Molecular Properties

Compound NameCID 160936314
PubChem CID160936314
Molecular FormulaC134H93B17BrN4
Molecular Weight2022.95 g/mol
Exact Mass2023.82
IUPAC Name—
SMILESBrc1ccc(-c2cccc(-c3ccc4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4c3)c2)cc1.[B][B]B(B([B])[B])B(B([B])[B])B(B([B])[B])B([B])[B].c1ccc(-c2ccc(-n3c4ccccc4c4ccc(-c5cccc(-c6ccc(N(c7ccccc7)c7ccc8c(c7)C(c7ccccc7)(c7ccccc7)c7ccccc7-8)cc6)c5)cc43)cc2)cc1.c1ccc(Nc2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
InChIInChI=1S/C67H46N2.C36H24BrN.C31H23N.B17/c1-5-18-47(19-6-1)48-32-39-57(40-33-48)69-65-31-16-14-29-61(65)62-42-36-52(45-66(62)69)51-21-17-20-50(44-51)49-34-37-56(38-35-49)68(55-26-11-4-12-27-55)58-41-43-60-59-28-13-15-30-63(59)67(64(60)46-58,53-22-7-2-8-23-53)54-24-9-3-10-25-54;37-31-18-13-27(14-19-31)28-9-6-10-29(23-28)30-17-22-34-33-11-4-5-12-35(33)38(36(34)24-30)32-20-15-26(16-21-32)25-7-2-1-3-8-25;1-4-12-23(13-5-1)31(24-14-6-2-7-15-24)29-19-11-10-18-27(29)28-21-20-26(22-30(28)31)32-25-16-8-3-9-17-25;1-10-15(11(2)3)17(14(8)9)16(12(4)5)13(6)7/h1-46H;1-24H;1-22,32H;
InChIKeyNRCLOKNXZMSDFB-UHFFFAOYSA-N
XLogP29.48
TPSA25.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms156
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002022.95
LogP ≤ 529.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-bromophenyl)phenyl]-9-phenylcarbazole;9,9-diphenyl-N-[4-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine;9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine;methane
CID 157191084
N,9,9-triphenyl-N-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]fluoren-2-amine
CID 118505876
9,9-diphenyl-N-[3-[3-(9-phenylcarbazol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 118505688
4-[3-[9-(9,9-diphenylfluoren-2-yl)carbazol-2-yl]phenyl]-N,N-diphenylaniline
CID 118505684
9,9-diphenyl-N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 90124595
9,9-diphenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]fluoren-2-amine
CID 118265823
2-[3-(4-bromophenyl)phenyl]-9-(9,9-diphenylfluoren-2-yl)carbazole
CID 90216005
N-[4-[9-(9,9-diphenylfluoren-2-yl)carbazol-2-yl]phenyl]-N,4-diphenylaniline
CID 118682510
N,9-diphenyl-N-[9-phenyl-9-(4-phenylphenyl)fluoren-2-yl]carbazol-2-amine
CID 170375341
2-N'-[4-[4-[3-[4-(N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]phenyl]-7-N'-phenyl-2-N'-(4-phenylphenyl)-7-N'-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
CID 167023334
N-(4-carbazol-9-ylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine;N,9,9-triphenyl-N-[4-(3-phenylcarbazol-9-yl)phenyl]fluoren-2-amine;N,9,9-triphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine
CID 162125259
N-[4-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N,9,9-triphenylfluoren-2-amine
CID 167322443

Frequently Asked Questions

What is the IUPAC name of CID 160936314?
The IUPAC name of CID 160936314 (CID 160936314) is not available.
What is the SMILES notation for CID 160936314?
The canonical SMILES for CID 160936314 is Brc1ccc(-c2cccc(-c3ccc4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4c3)c2)cc1.[B][B]B(B([B])[B])B(B([B])[B])B(B([B])[B])B([B])[B].c1ccc(-c2ccc(-n3c4ccccc4c4ccc(-c5cccc(-c6ccc(N(c7ccccc7)c7ccc8c(c7)C(c7ccccc7)(c7ccccc7)c7ccccc7-8)cc6)c5)cc43)cc2)cc1.c1ccc(Nc2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1.
What is the InChIKey of CID 160936314?
The InChIKey is NRCLOKNXZMSDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N2.C36H24BrN.C31H23N.B17/c1-5-18-47(19-6-1)48-32-39-57(40-33-48)69-65-31-16-14-29-61(65)62-42-36-52(45-66(62)69)51-21-17-20-50(44-51)49-34-37-56(38-35-49)68(55-26-11-4-12-27-55)58-41-43-60-59-28-13-15-30-63(59)67(64(60)46-58,53-22-7-2-8-23-53)54-24-9-3-10-25-54;37-31-18-13-27(14-19-31)28-9-6-10-29(23-28)30-17-22-34-33-11-4-5-12-35(33)38(36(34)24-30)32-20-15-26(16-21-32)25-7-2-1-3-8-25;1-4-12-23(13-5-1)31(24-14-6-2-7-15-24)29-19-11-10-18-27(29)28-21-20-26(22-30(28)31)32-25-16-8-3-9-17-25;1-10-15(11(2)3)17(14(8)9)16(12(4)5)13(6)7/h1-46H;1-24H;1-22,32H;.
What are the key properties of CID 160936314?
CID 160936314 has a molecular weight of 2022.95 g/mol, XLogP of 29.48, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160936314 is sourced from PubChem (CID 160936314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).