4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine

C83H70B2N4O4 — CID 21042283

IUPAC4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine
SMILESC#CC#Cc1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(B5OC(C)(C)C(C)(C)O5)ccc3n4-c3ccccc3)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc5c(c4)c4cc(B6OC(C)(C)C(C)(C)O6)ccc4n5-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C83H70B2N4O4/c1-11-12-19-57-26-38-67(39-27-57)87(69-42-30-59(31-43-69)61-33-49-77-73(53-61)75-55-63(85-92-82(7,8)83(9,10)93-85)35-51-79(75)89(77)65-22-17-14-18-23-65)71-46-44-70(45-47-71)86(66-36-24-56(2)25-37-66)68-40-28-58(29-41-68)60-32-48-76-72(52-60)74-54-62(84-90-80(3,4)81(5,6)91-84)34-50-78(74)88(76)64-20-15-13-16-21-64/h1,13-18,20-55H,2-10H3
InChIKeyILIUSMBLHSVSBW-UHFFFAOYSA-N
MW1209.12 g/mol
LogP19.05
Rot. Bonds12

About 4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine

4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine (PubChem CID 21042283) has the molecular formula C83H70B2N4O4 and a molecular weight of 1209.12 g/mol. Its IUPAC name is 4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine
PubChem CID21042283
Molecular FormulaC83H70B2N4O4
Molecular Weight1209.12 g/mol
Exact Mass1208.56
IUPAC Name4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine
SMILESC#CC#Cc1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(B5OC(C)(C)C(C)(C)O5)ccc3n4-c3ccccc3)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc5c(c4)c4cc(B6OC(C)(C)C(C)(C)O6)ccc4n5-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C83H70B2N4O4/c1-11-12-19-57-26-38-67(39-27-57)87(69-42-30-59(31-43-69)61-33-49-77-73(53-61)75-55-63(85-92-82(7,8)83(9,10)93-85)35-51-79(75)89(77)65-22-17-14-18-23-65)71-46-44-70(45-47-71)86(66-36-24-56(2)25-37-66)68-40-28-58(29-41-68)60-32-48-76-72(52-60)74-54-62(84-90-80(3,4)81(5,6)91-84)34-50-78(74)88(76)64-20-15-13-16-21-64/h1,13-18,20-55H,2-10H3
InChIKeyILIUSMBLHSVSBW-UHFFFAOYSA-N
XLogP19.05
TPSA53.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.12
LogP ≤ 519.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine (CID 21042283) is 4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine is C#CC#Cc1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(B5OC(C)(C)C(C)(C)O5)ccc3n4-c3ccccc3)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc5c(c4)c4cc(B6OC(C)(C)C(C)(C)O6)ccc4n5-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine?
The InChIKey is ILIUSMBLHSVSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H70B2N4O4/c1-11-12-19-57-26-38-67(39-27-57)87(69-42-30-59(31-43-69)61-33-49-77-73(53-61)75-55-63(85-92-82(7,8)83(9,10)93-85)35-51-79(75)89(77)65-22-17-14-18-23-65)71-46-44-70(45-47-71)86(66-36-24-56(2)25-37-66)68-40-28-58(29-41-68)60-32-48-76-72(52-60)74-54-62(84-90-80(3,4)81(5,6)91-84)34-50-78(74)88(76)64-20-15-13-16-21-64/h1,13-18,20-55H,2-10H3.
What are the key properties of 4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine?
4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine has a molecular weight of 1209.12 g/mol, XLogP of 19.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-buta-1,3-diynylphenyl)-1-N-(4-methylphenyl)-1-N,4-N-bis[4-[9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 21042283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).