4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C112H144B3BrN2O6 — CID 160683905

IUPAC4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESBrc1ccc(N(c2ccccc2)c2ccccc2)cc1.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C53H66BNO2.C41H64B2O4.C18H14BrN/c1-7-9-11-13-15-23-37-53(38-24-16-14-12-10-8-2)49-39-42(31-35-47(49)48-36-32-43(40-50(48)53)54-56-51(3,4)52(5,6)57-54)41-29-33-46(34-30-41)55(44-25-19-17-20-26-44)45-27-21-18-22-28-45;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h17-22,25-36,39-40H,7-16,23-24,37-38H2,1-6H3;23-26,29-30H,11-22,27-28H2,1-10H3;1-14H
InChIKeyROMUNDPXBFAISH-UHFFFAOYSA-N
MW1726.73 g/mol
LogP30.86
Rot. Bonds38

About 4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 160683905) has the molecular formula C112H144B3BrN2O6 and a molecular weight of 1726.73 g/mol. Its IUPAC name is 4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID160683905
Molecular FormulaC112H144B3BrN2O6
Molecular Weight1726.73 g/mol
Exact Mass1725.05
IUPAC Name4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESBrc1ccc(N(c2ccccc2)c2ccccc2)cc1.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C53H66BNO2.C41H64B2O4.C18H14BrN/c1-7-9-11-13-15-23-37-53(38-24-16-14-12-10-8-2)49-39-42(31-35-47(49)48-36-32-43(40-50(48)53)54-56-51(3,4)52(5,6)57-54)41-29-33-46(34-30-41)55(44-25-19-17-20-26-44)45-27-21-18-22-28-45;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h17-22,25-36,39-40H,7-16,23-24,37-38H2,1-6H3;23-26,29-30H,11-22,27-28H2,1-10H3;1-14H
InChIKeyROMUNDPXBFAISH-UHFFFAOYSA-N
XLogP30.86
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001726.73
LogP ≤ 530.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 160683905) is 4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1ccc(N(c2ccccc2)c2ccccc2)cc1.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ROMUNDPXBFAISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66BNO2.C41H64B2O4.C18H14BrN/c1-7-9-11-13-15-23-37-53(38-24-16-14-12-10-8-2)49-39-42(31-35-47(49)48-36-32-43(40-50(48)53)54-56-51(3,4)52(5,6)57-54)41-29-33-46(34-30-41)55(44-25-19-17-20-26-44)45-27-21-18-22-28-45;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h17-22,25-36,39-40H,7-16,23-24,37-38H2,1-6H3;23-26,29-30H,11-22,27-28H2,1-10H3;1-14H.
What are the key properties of 4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1726.73 g/mol, XLogP of 30.86, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 160683905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).