N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine

C40H23BF10N2 — CID 132500808

IUPACN-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine
SMILESCc1ccc(/N=C2\c3ccccc3-c3ccccc3C2N(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H23BF10N2/c1-19-11-15-21(16-12-19)52-39-25-9-5-3-7-23(25)24-8-4-6-10-26(24)40(39)53(22-17-13-20(2)14-18-22)41(27-29(42)33(46)37(50)34(47)30(27)43)28-31(44)35(48)38(51)36(49)32(28)45/h3-18,40H,1-2H3/b52-39+
InChIKeySBLMJRURAPCNDZ-ADNMOQRASA-N
MW732.43 g/mol
LogP9.85
Rot. Bonds6

About N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine

N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine (PubChem CID 132500808) has the molecular formula C40H23BF10N2 and a molecular weight of 732.43 g/mol. Its IUPAC name is N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine.

Molecular Properties

Compound NameN-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine
PubChem CID132500808
Molecular FormulaC40H23BF10N2
Molecular Weight732.43 g/mol
Exact Mass732.18
IUPAC NameN-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine
SMILESCc1ccc(/N=C2\c3ccccc3-c3ccccc3C2N(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H23BF10N2/c1-19-11-15-21(16-12-19)52-39-25-9-5-3-7-23(25)24-8-4-6-10-26(24)40(39)53(22-17-13-20(2)14-18-22)41(27-29(42)33(46)37(50)34(47)30(27)43)28-31(44)35(48)38(51)36(49)32(28)45/h3-18,40H,1-2H3/b52-39+
InChIKeySBLMJRURAPCNDZ-ADNMOQRASA-N
XLogP9.85
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.43
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(4-methylphenyl)-2H-naphthalen-1-imine
CID 21122784
toluene;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 86749282
9-methyl-N,N-bis(4-methylphenyl)-9H-fluoren-2-amine
CID 18730181
9-[2-(9H-fluoren-9-yl)-4-methylphenyl]-9H-fluorene
CID 174712275
bis(2,3,4,5,6-pentafluorophenyl)-(3-propan-2-yl-1H-inden-1-yl)borane
CID 122371251
9,10-bis[(4-methylphenyl)imino]-1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-one
CID 10872255
1-hydroxy-3-(4-methylphenyl)imino-N-phenylindene-2-carboxamide
CID 135879308
N-(fluoren-9-ylideneamino)-4-methylaniline
CID 4130822
2-methyl-9-[2-(2-methyl-9H-fluoren-9-yl)ethyl]-9H-fluorene
CID 15494405
N,N-diethyl-9H-fluoren-9-amine
CID 11481796
1-fluoro-2-[2-(4-methylphenyl)phenyl]benzene
CID 139250939
3-(4-methylphenyl)iminoisoindol-1-one
CID 135932532

Frequently Asked Questions

What is the IUPAC name of N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine?
The IUPAC name of N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine (CID 132500808) is N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine.
What is the SMILES notation for N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine?
The canonical SMILES for N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine is Cc1ccc(/N=C2\c3ccccc3-c3ccccc3C2N(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C)cc2)cc1.
What is the InChIKey of N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine?
The InChIKey is SBLMJRURAPCNDZ-ADNMOQRASA-N. The full InChI is InChI=1S/C40H23BF10N2/c1-19-11-15-21(16-12-19)52-39-25-9-5-3-7-23(25)24-8-4-6-10-26(24)40(39)53(22-17-13-20(2)14-18-22)41(27-29(42)33(46)37(50)34(47)30(27)43)28-31(44)35(48)38(51)36(49)32(28)45/h3-18,40H,1-2H3/b52-39+.
What are the key properties of N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine?
N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine has a molecular weight of 732.43 g/mol, XLogP of 9.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(2,3,4,5,6-pentafluorophenyl)boranyl-N-(4-methylphenyl)-10-(4-methylphenyl)imino-9H-phenanthren-9-amine is sourced from PubChem (CID 132500808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).