N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine

C48H42BN3 — CID 177074151

IUPACN-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2ccc(N(c3cnccn3)c3ccc4ccccc4c3-c3ccccc3)c3ccccc23)c(C)c1
InChIInChI=1S/C48H42BN3/c1-31-26-33(3)47(34(4)27-31)49(48-35(5)28-32(2)29-36(48)6)42-21-23-43(41-19-13-12-18-40(41)42)52(45-30-50-24-25-51-45)44-22-20-37-14-10-11-17-39(37)46(44)38-15-8-7-9-16-38/h7-30H,1-6H3
InChIKeyAZQGURGCTITIPY-UHFFFAOYSA-N
MW671.70 g/mol
LogP10.29
Rot. Bonds7

About N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine

N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine (PubChem CID 177074151) has the molecular formula C48H42BN3 and a molecular weight of 671.70 g/mol. Its IUPAC name is N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine
PubChem CID177074151
Molecular FormulaC48H42BN3
Molecular Weight671.70 g/mol
Exact Mass671.35
IUPAC NameN-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2ccc(N(c3cnccn3)c3ccc4ccccc4c3-c3ccccc3)c3ccccc23)c(C)c1
InChIInChI=1S/C48H42BN3/c1-31-26-33(3)47(34(4)27-31)49(48-35(5)28-32(2)29-36(48)6)42-21-23-43(41-19-13-12-18-40(41)42)52(45-30-50-24-25-51-45)44-22-20-37-14-10-11-17-39(37)46(44)38-15-8-7-9-16-38/h7-30H,1-6H3
InChIKeyAZQGURGCTITIPY-UHFFFAOYSA-N
XLogP10.29
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.70
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine
CID 177074093
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine
CID 177073815
1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 177073687
[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane
CID 23115800
6-bis(2,4,6-trimethylphenyl)boranyl-N-phenanthren-2-yl-N-(2,4,6-trimethylphenyl)pyren-1-amine
CID 140727737
1-N-(4-phenylphenyl)-1-N-pyrazin-2-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 177074297
1-N-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N-(1-phenylnaphthalen-2-yl)-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine
CID 177074062
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine
CID 177073913
1-N-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-(1-phenylnaphthalen-2-yl)-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 177073725
N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-4,6-diphenyl-N-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-amine
CID 177074442
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine
CID 177073890
1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine
CID 176881252

Frequently Asked Questions

What is the IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine?
The IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine (CID 177074151) is N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine.
What is the SMILES notation for N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine?
The canonical SMILES for N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2ccc(N(c3cnccn3)c3ccc4ccccc4c3-c3ccccc3)c3ccccc23)c(C)c1.
What is the InChIKey of N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine?
The InChIKey is AZQGURGCTITIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42BN3/c1-31-26-33(3)47(34(4)27-31)49(48-35(5)28-32(2)29-36(48)6)42-21-23-43(41-19-13-12-18-40(41)42)52(45-30-50-24-25-51-45)44-22-20-37-14-10-11-17-39(37)46(44)38-15-8-7-9-16-38/h7-30H,1-6H3.
What are the key properties of N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine?
N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine has a molecular weight of 671.70 g/mol, XLogP of 10.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine is sourced from PubChem (CID 177074151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).