N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C98H84B2N4O4 — CID 58113384

IUPACN-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N(c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3C)cc2)cc1)c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccccc2)cc1
InChIInChI=1S/C98H84B2N4O4/c1-65-59-77(99-105-95(3,4)96(5,6)106-99)43-57-89(65)101(83-49-35-71(36-50-83)75-41-55-93-87(63-75)85-61-73(67-23-15-11-16-24-67)39-53-91(85)103(93)79-27-19-13-20-28-79)81-45-31-69(32-46-81)70-33-47-82(48-34-70)102(90-58-44-78(60-66(90)2)100-107-97(7,8)98(9,10)108-100)84-51-37-72(38-52-84)76-42-56-94-88(64-76)86-62-74(68-25-17-12-18-26-68)40-54-92(86)104(94)80-29-21-14-22-30-80/h11-64H,1-10H3
InChIKeyVLZKOTVYZLDWES-UHFFFAOYSA-N
MW1403.40 g/mol
LogP24.37
Rot. Bonds15

About N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 58113384) has the molecular formula C98H84B2N4O4 and a molecular weight of 1403.40 g/mol. Its IUPAC name is N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID58113384
Molecular FormulaC98H84B2N4O4
Molecular Weight1403.40 g/mol
Exact Mass1402.67
IUPAC NameN-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N(c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3C)cc2)cc1)c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccccc2)cc1
InChIInChI=1S/C98H84B2N4O4/c1-65-59-77(99-105-95(3,4)96(5,6)106-99)43-57-89(65)101(83-49-35-71(36-50-83)75-41-55-93-87(63-75)85-61-73(67-23-15-11-16-24-67)39-53-91(85)103(93)79-27-19-13-20-28-79)81-45-31-69(32-46-81)70-33-47-82(48-34-70)102(90-58-44-78(60-66(90)2)100-107-97(7,8)98(9,10)108-100)84-51-37-72(38-52-84)76-42-56-94-88(64-76)86-62-74(68-25-17-12-18-26-68)40-54-92(86)104(94)80-29-21-14-22-30-80/h11-64H,1-10H3
InChIKeyVLZKOTVYZLDWES-UHFFFAOYSA-N
XLogP24.37
TPSA53.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001403.40
LogP ≤ 524.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 58113384) is N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N(c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3C)cc2)cc1)c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccccc2)cc1.
What is the InChIKey of N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is VLZKOTVYZLDWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H84B2N4O4/c1-65-59-77(99-105-95(3,4)96(5,6)106-99)43-57-89(65)101(83-49-35-71(36-50-83)75-41-55-93-87(63-75)85-61-73(67-23-15-11-16-24-67)39-53-91(85)103(93)79-27-19-13-20-28-79)81-45-31-69(32-46-81)70-33-47-82(48-34-70)102(90-58-44-78(60-66(90)2)100-107-97(7,8)98(9,10)108-100)84-51-37-72(38-52-84)76-42-56-94-88(64-76)86-62-74(68-25-17-12-18-26-68)40-54-92(86)104(94)80-29-21-14-22-30-80/h11-64H,1-10H3.
What are the key properties of N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1403.40 g/mol, XLogP of 24.37, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 58113384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).