N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine

C57H49BN4 — CID 177073893

IUPACN-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine
SMILESCc1cc(C)c(B(c2ccc(N(c3cccc(-c4ccccc4)c3)c3nc(-c4ccccc4)nc(-c4cccc(-c5ccccc5)c4)n3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C57H49BN4/c1-38-32-40(3)53(41(4)33-38)58(54-42(5)34-39(2)35-43(54)6)50-28-30-51(31-29-50)62(52-27-17-25-48(37-52)45-20-12-8-13-21-45)57-60-55(46-22-14-9-15-23-46)59-56(61-57)49-26-16-24-47(36-49)44-18-10-7-11-19-44/h7-37H,1-6H3
InChIKeyMRONLSAQZZLUSL-UHFFFAOYSA-N
MW800.86 g/mol
LogP12.38
Rot. Bonds10

About N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine (PubChem CID 177073893) has the molecular formula C57H49BN4 and a molecular weight of 800.86 g/mol. Its IUPAC name is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine
PubChem CID177073893
Molecular FormulaC57H49BN4
Molecular Weight800.86 g/mol
Exact Mass800.41
IUPAC NameN-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine
SMILESCc1cc(C)c(B(c2ccc(N(c3cccc(-c4ccccc4)c3)c3nc(-c4ccccc4)nc(-c4cccc(-c5ccccc5)c4)n3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C57H49BN4/c1-38-32-40(3)53(41(4)33-38)58(54-42(5)34-39(2)35-43(54)6)50-28-30-51(31-29-50)62(52-27-17-25-48(37-52)45-20-12-8-13-21-45)57-60-55(46-22-14-9-15-23-46)59-56(61-57)49-26-16-24-47(36-49)44-18-10-7-11-19-44/h7-37H,1-6H3
InChIKeyMRONLSAQZZLUSL-UHFFFAOYSA-N
XLogP12.38
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.86
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-4,6-diphenyl-N-(3-phenylphenyl)-1,3,5-triazin-2-amine
CID 177074331
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-amine
CID 177074002
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
1-N-(3,5-diphenylphenyl)-1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 177074340
1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine
CID 177074144
4-N-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-4-N-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N,1-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 177074330
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)methyl]phenyl]-4,6-diphenyl-N-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3,5-triazin-2-amine
CID 177073755
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-N-(3-pyrazin-2-ylphenyl)naphthalen-2-amine
CID 177073913
1-N-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 177074356
N-[4-[4-[[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-diphenylsilyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 101432253
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine
CID 177073815

Frequently Asked Questions

What is the IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine (CID 177073893) is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine is Cc1cc(C)c(B(c2ccc(N(c3cccc(-c4ccccc4)c3)c3nc(-c4ccccc4)nc(-c4cccc(-c5ccccc5)c4)n3)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,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine?
The InChIKey is MRONLSAQZZLUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49BN4/c1-38-32-40(3)53(41(4)33-38)58(54-42(5)34-39(2)35-43(54)6)50-28-30-51(31-29-50)62(52-27-17-25-48(37-52)45-20-12-8-13-21-45)57-60-55(46-22-14-9-15-23-46)59-56(61-57)49-26-16-24-47(36-49)44-18-10-7-11-19-44/h7-37H,1-6H3.
What are the key properties of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine?
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine has a molecular weight of 800.86 g/mol, XLogP of 12.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N,6-bis(3-phenylphenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 177073893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).