CID 158956097

C84H84B4BrN2O6 — CID 158956097

IUPAC—
SMILESBrc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc3)c2)OC1(C)C.[B]
InChIInChI=1S/C42H38BNO2.C30H22BrN.C12H24B2O4.B/c1-41(2)42(3,4)46-43(45-41)37-17-11-16-36(30-37)35-22-28-40(29-23-35)44(38-24-18-33(19-25-38)31-12-7-5-8-13-31)39-26-20-34(21-27-39)32-14-9-6-10-15-32;31-27-15-21-30(22-16-27)32(28-17-11-25(12-18-28)23-7-3-1-4-8-23)29-19-13-26(14-20-29)24-9-5-2-6-10-24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-30H,1-4H3;1-22H;1-8H3;
InChIKeySWUBXMUPIPLGQO-UHFFFAOYSA-N
MW1340.76 g/mol
LogP21.58
Rot. Bonds13

About CID 158956097

CID 158956097 (PubChem CID 158956097) has the molecular formula C84H84B4BrN2O6 and a molecular weight of 1340.76 g/mol.

Molecular Properties

Compound NameCID 158956097
PubChem CID158956097
Molecular FormulaC84H84B4BrN2O6
Molecular Weight1340.76 g/mol
Exact Mass1339.59
IUPAC Name—
SMILESBrc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc3)c2)OC1(C)C.[B]
InChIInChI=1S/C42H38BNO2.C30H22BrN.C12H24B2O4.B/c1-41(2)42(3,4)46-43(45-41)37-17-11-16-36(30-37)35-22-28-40(29-23-35)44(38-24-18-33(19-25-38)31-12-7-5-8-13-31)39-26-20-34(21-27-39)32-14-9-6-10-15-32;31-27-15-21-30(22-16-27)32(28-17-11-25(12-18-28)23-7-3-1-4-8-23)29-19-13-26(14-20-29)24-9-5-2-6-10-24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-30H,1-4H3;1-22H;1-8H3;
InChIKeySWUBXMUPIPLGQO-UHFFFAOYSA-N
XLogP21.58
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001340.76
LogP ≤ 521.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(4-phenylphenyl)-3-[3-phenyl-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;N,N-bis(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1,3-dibromo-5-phenylbenzene
CID 159713741
1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;iodide
CID 158116304
1-bromo-3-phenylbenzene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159802189
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
N,N-bis(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-methyl-N-(4-methylphenyl)aniline;N-[4-(3-bromophenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-[4-[3-[[3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-diphenylsilyl]phenyl]phenyl]-N-(4-methylphenyl)aniline;4-methyl-N-(4-methylphenyl)-N-phenylaniline
CID 161419120
N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160905957
N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140957040
N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;2-bromo-6-naphthalen-1-ylnaphthalene;N-[4-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 157345966
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 123270176
N-(4-bromophenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-[4-(6-phenyl-9H-fluoren-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;4,4,5,5-tetramethyl-2-(6-phenyl-9H-fluoren-3-yl)-1,3,2-dioxaborolane
CID 158969860
N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-3-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(3-bromophenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;dibenzofuran-4-ylboronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159369170
N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159150809

Frequently Asked Questions

What is the IUPAC name of CID 158956097?
The IUPAC name of CID 158956097 (CID 158956097) is not available.
What is the SMILES notation for CID 158956097?
The canonical SMILES for CID 158956097 is Brc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc3)c2)OC1(C)C.[B].
What is the InChIKey of CID 158956097?
The InChIKey is SWUBXMUPIPLGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38BNO2.C30H22BrN.C12H24B2O4.B/c1-41(2)42(3,4)46-43(45-41)37-17-11-16-36(30-37)35-22-28-40(29-23-35)44(38-24-18-33(19-25-38)31-12-7-5-8-13-31)39-26-20-34(21-27-39)32-14-9-6-10-15-32;31-27-15-21-30(22-16-27)32(28-17-11-25(12-18-28)23-7-3-1-4-8-23)29-19-13-26(14-20-29)24-9-5-2-6-10-24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-30H,1-4H3;1-22H;1-8H3;.
What are the key properties of CID 158956097?
CID 158956097 has a molecular weight of 1340.76 g/mol, XLogP of 21.58, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158956097 is sourced from PubChem (CID 158956097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).