N-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine

C51H40BF2N5 — CID 59000214

IUPACN-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine
SMILESCc1cc(C)c(-c2ccc3c(c2)c(-c2ccccc2C)cc2[n+]3[B-](F)(F)N3C=C(c4ccc(N(c5ccccc5)c5ncccn5)cc4)c4ccccc4C3=C2)c(C)c1
InChIInChI=1S/C51H40BF2N5/c1-33-27-35(3)50(36(4)28-33)38-21-24-48-46(29-38)45(42-16-9-8-13-34(42)2)30-41-31-49-44-18-11-10-17-43(44)47(32-57(49)52(53,54)59(41)48)37-19-22-40(23-20-37)58(39-14-6-5-7-15-39)51-55-25-12-26-56-51/h5-32H,1-4H3
InChIKeySYEBSHFIGAFQLC-UHFFFAOYSA-N
MW771.72 g/mol
LogP12.39
Rot. Bonds6

About N-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine

N-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine (PubChem CID 59000214) has the molecular formula C51H40BF2N5 and a molecular weight of 771.72 g/mol. Its IUPAC name is N-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine
PubChem CID59000214
Molecular FormulaC51H40BF2N5
Molecular Weight771.72 g/mol
Exact Mass771.33
IUPAC NameN-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine
SMILESCc1cc(C)c(-c2ccc3c(c2)c(-c2ccccc2C)cc2[n+]3[B-](F)(F)N3C=C(c4ccc(N(c5ccccc5)c5ncccn5)cc4)c4ccccc4C3=C2)c(C)c1
InChIInChI=1S/C51H40BF2N5/c1-33-27-35(3)50(36(4)28-33)38-21-24-48-46(29-38)45(42-16-9-8-13-34(42)2)30-41-31-49-44-18-11-10-17-43(44)47(32-57(49)52(53,54)59(41)48)37-19-22-40(23-20-37)58(39-14-6-5-7-15-39)51-55-25-12-26-56-51/h5-32H,1-4H3
InChIKeySYEBSHFIGAFQLC-UHFFFAOYSA-N
XLogP12.39
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.72
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine?
The IUPAC name of N-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine (CID 59000214) is N-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine.
What is the SMILES notation for N-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine?
The canonical SMILES for N-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine is Cc1cc(C)c(-c2ccc3c(c2)c(-c2ccccc2C)cc2[n+]3[B-](F)(F)N3C=C(c4ccc(N(c5ccccc5)c5ncccn5)cc4)c4ccccc4C3=C2)c(C)c1.
What is the InChIKey of N-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine?
The InChIKey is SYEBSHFIGAFQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40BF2N5/c1-33-27-35(3)50(36(4)28-33)38-21-24-48-46(29-38)45(42-16-9-8-13-34(42)2)30-41-31-49-44-18-11-10-17-43(44)47(32-57(49)52(53,54)59(41)48)37-19-22-40(23-20-37)58(39-14-6-5-7-15-39)51-55-25-12-26-56-51/h5-32H,1-4H3.
What are the key properties of N-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine?
N-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine has a molecular weight of 771.72 g/mol, XLogP of 12.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,2-difluoro-10-(2-methylphenyl)-7-(2,4,6-trimethylphenyl)-1-aza-3-azonia-2-boranuidapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,7,9,11,13,15,17,19,21-decaen-21-yl]phenyl]-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 59000214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).