N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine

C50H44BN3 — CID 177074093

IUPACN-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine
SMILESCc1cc(C)c(B(c2ccc(N(c3cnc(-c4ccccc4)cn3)c3ccc4ccccc4c3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C50H44BN3/c1-33-27-35(3)49(36(4)28-33)51(50-37(5)29-34(2)30-38(50)6)42-22-24-43(25-23-42)54(47-32-52-45(31-53-47)40-16-9-7-10-17-40)46-26-21-39-15-13-14-20-44(39)48(46)41-18-11-8-12-19-41/h7-32H,1-6H3
InChIKeyYXDZFCABHIIXBT-UHFFFAOYSA-N
MW697.74 g/mol
LogP10.80
Rot. Bonds8

About N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine (PubChem CID 177074093) has the molecular formula C50H44BN3 and a molecular weight of 697.74 g/mol. Its IUPAC name is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine
PubChem CID177074093
Molecular FormulaC50H44BN3
Molecular Weight697.74 g/mol
Exact Mass697.36
IUPAC NameN-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine
SMILESCc1cc(C)c(B(c2ccc(N(c3cnc(-c4ccccc4)cn3)c3ccc4ccccc4c3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C50H44BN3/c1-33-27-35(3)49(36(4)28-33)51(50-37(5)29-34(2)30-38(50)6)42-22-24-43(25-23-42)54(47-32-52-45(31-53-47)40-16-9-7-10-17-40)46-26-21-39-15-13-14-20-44(39)48(46)41-18-11-8-12-19-41/h7-32H,1-6H3
InChIKeyYXDZFCABHIIXBT-UHFFFAOYSA-N
XLogP10.80
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.74
LogP ≤ 510.80
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)pyrimidin-2-amine
CID 177073815
N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-1-yl-5-phenylpyrazin-2-amine
CID 177073728
N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine
CID 177074151
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
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine
CID 177073890
N-[4-[4-[[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-diphenylsilyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 101432253
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)boranylphenyl]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine
CID 177074160
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine
CID 177073913
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
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]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine
CID 177074298

Frequently Asked Questions

What is the IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine?
The IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine (CID 177074093) is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine.
What is the SMILES notation for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine?
The canonical SMILES for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine is Cc1cc(C)c(B(c2ccc(N(c3cnc(-c4ccccc4)cn3)c3ccc4ccccc4c3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine?
The InChIKey is YXDZFCABHIIXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44BN3/c1-33-27-35(3)49(36(4)28-33)51(50-37(5)29-34(2)30-38(50)6)42-22-24-43(25-23-42)54(47-32-52-45(31-53-47)40-16-9-7-10-17-40)46-26-21-39-15-13-14-20-44(39)48(46)41-18-11-8-12-19-41/h7-32H,1-6H3.
What are the key properties of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine?
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine has a molecular weight of 697.74 g/mol, XLogP of 10.80, 8 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)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine is sourced from PubChem (CID 177074093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).