N,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine

C34H34BNO2 — CID 58085461

IUPACN,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(B3OC(C)(C)C(C)(C)O3)c3ccccc23)cc1
InChIInChI=1S/C34H34BNO2/c1-23-15-19-25(20-16-23)36(26-21-17-24(2)18-22-26)32-29-13-9-7-11-27(29)31(28-12-8-10-14-30(28)32)35-37-33(3,4)34(5,6)38-35/h7-22H,1-6H3
InChIKeyBPYBNEUXAHZYCN-UHFFFAOYSA-N
MW499.46 g/mol
LogP8.38
Rot. Bonds4

About N,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine

N,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine (PubChem CID 58085461) has the molecular formula C34H34BNO2 and a molecular weight of 499.46 g/mol. Its IUPAC name is N,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine.

Molecular Properties

Compound NameN,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine
PubChem CID58085461
Molecular FormulaC34H34BNO2
Molecular Weight499.46 g/mol
Exact Mass499.27
IUPAC NameN,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(B3OC(C)(C)C(C)(C)O3)c3ccccc23)cc1
InChIInChI=1S/C34H34BNO2/c1-23-15-19-25(20-16-23)36(26-21-17-24(2)18-22-26)32-29-13-9-7-11-27(29)31(28-12-8-10-14-30(28)32)35-37-33(3,4)34(5,6)38-35/h7-22H,1-6H3
InChIKeyBPYBNEUXAHZYCN-UHFFFAOYSA-N
XLogP8.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine?
The IUPAC name of N,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine (CID 58085461) is N,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine.
What is the SMILES notation for N,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine?
The canonical SMILES for N,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine is Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(B3OC(C)(C)C(C)(C)O3)c3ccccc23)cc1.
What is the InChIKey of N,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine?
The InChIKey is BPYBNEUXAHZYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BNO2/c1-23-15-19-25(20-16-23)36(26-21-17-24(2)18-22-26)32-29-13-9-7-11-27(29)31(28-12-8-10-14-30(28)32)35-37-33(3,4)34(5,6)38-35/h7-22H,1-6H3.
What are the key properties of N,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine?
N,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine has a molecular weight of 499.46 g/mol, XLogP of 8.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-methylphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-amine is sourced from PubChem (CID 58085461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).