N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine

C50H44BN3 — CID 177074160

IUPACN-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine
SMILESCc1cc(C)c(B(c2ccc(N(c3nccc(-c4ccccc4)n3)c3cc4ccccc4cc3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C50H44BN3/c1-33-27-35(3)48(36(4)28-33)51(49-37(5)29-34(2)30-38(49)6)43-21-23-44(24-22-43)54(50-52-26-25-46(53-50)40-17-11-8-12-18-40)47-32-42-20-14-13-19-41(42)31-45(47)39-15-9-7-10-16-39/h7-32H,1-6H3
InChIKeyPNLJLPHNLAZEIT-UHFFFAOYSA-N
MW697.74 g/mol
LogP10.80
Rot. Bonds8

About N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine (PubChem CID 177074160) 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]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine
PubChem CID177074160
Molecular FormulaC50H44BN3
Molecular Weight697.74 g/mol
Exact Mass697.36
IUPAC NameN-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine
SMILESCc1cc(C)c(B(c2ccc(N(c3nccc(-c4ccccc4)n3)c3cc4ccccc4cc3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C50H44BN3/c1-33-27-35(3)48(36(4)28-33)51(49-37(5)29-34(2)30-38(49)6)43-21-23-44(24-22-43)54(50-52-26-25-46(53-50)40-17-11-8-12-18-40)47-32-42-20-14-13-19-41(42)31-45(47)39-15-9-7-10-16-39/h7-32H,1-6H3
InChIKeyPNLJLPHNLAZEIT-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]-4-(3,5-diphenylphenyl)-6-phenyl-N-(3-phenylnaphthalen-2-yl)-1,3,5-triazin-2-amine
CID 177073721
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-6-phenyl-N-(3-phenylnaphthalen-2-yl)pyrazin-2-amine
CID 177073890
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
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-amine
CID 177074002
1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-(3-phenylnaphthalen-2-yl)-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 177073651
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)boranylphenyl]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine
CID 177074331
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]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine
CID 177073913
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine
CID 177073893
N-[4-[4-[[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-diphenylsilyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 101432253
[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102031859

Frequently Asked Questions

What is the IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine (CID 177074160) is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine is Cc1cc(C)c(B(c2ccc(N(c3nccc(-c4ccccc4)n3)c3cc4ccccc4cc3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine?
The InChIKey is PNLJLPHNLAZEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44BN3/c1-33-27-35(3)48(36(4)28-33)51(49-37(5)29-34(2)30-38(49)6)43-21-23-44(24-22-43)54(50-52-26-25-46(53-50)40-17-11-8-12-18-40)47-32-42-20-14-13-19-41(42)31-45(47)39-15-9-7-10-16-39/h7-32H,1-6H3.
What are the key properties of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine?
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-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]-4-phenyl-N-(3-phenylnaphthalen-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 177074160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).