N-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline

C40H18B3F20N — CID 102336241

IUPACN-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline
SMILESFc1c(F)c(F)c(B(CCB(CCB(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)N(c2ccccc2)c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C40H18B3F20N/c44-21-17(22(45)30(53)37(60)29(21)52)42(18-23(46)31(54)38(61)32(55)24(18)47)13-11-41(64(15-7-3-1-4-8-15)16-9-5-2-6-10-16)12-14-43(19-25(48)33(56)39(62)34(57)26(19)49)20-27(50)35(58)40(63)36(59)28(20)51/h1-10H,11-14H2
InChIKeyGRSRZKAMPKOJCM-UHFFFAOYSA-N
MW924.99 g/mol
LogP10.22
Rot. Bonds13

About N-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline

N-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline (PubChem CID 102336241) has the molecular formula C40H18B3F20N and a molecular weight of 924.99 g/mol. Its IUPAC name is N-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline.

Molecular Properties

Compound NameN-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline
PubChem CID102336241
Molecular FormulaC40H18B3F20N
Molecular Weight924.99 g/mol
Exact Mass925.14
IUPAC NameN-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline
SMILESFc1c(F)c(F)c(B(CCB(CCB(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)N(c2ccccc2)c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C40H18B3F20N/c44-21-17(22(45)30(53)37(60)29(21)52)42(18-23(46)31(54)38(61)32(55)24(18)47)13-11-41(64(15-7-3-1-4-8-15)16-9-5-2-6-10-16)12-14-43(19-25(48)33(56)39(62)34(57)26(19)49)20-27(50)35(58)40(63)36(59)28(20)51/h1-10H,11-14H2
InChIKeyGRSRZKAMPKOJCM-UHFFFAOYSA-N
XLogP10.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.99
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline?
The IUPAC name of N-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline (CID 102336241) is N-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline.
What is the SMILES notation for N-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline?
The canonical SMILES for N-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline is Fc1c(F)c(F)c(B(CCB(CCB(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)N(c2ccccc2)c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of N-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline?
The InChIKey is GRSRZKAMPKOJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18B3F20N/c44-21-17(22(45)30(53)37(60)29(21)52)42(18-23(46)31(54)38(61)32(55)24(18)47)13-11-41(64(15-7-3-1-4-8-15)16-9-5-2-6-10-16)12-14-43(19-25(48)33(56)39(62)34(57)26(19)49)20-27(50)35(58)40(63)36(59)28(20)51/h1-10H,11-14H2.
What are the key properties of N-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline?
N-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline has a molecular weight of 924.99 g/mol, XLogP of 10.22, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis[2-bis(2,3,4,5,6-pentafluorophenyl)boranylethyl]boranyl]-N-phenylaniline is sourced from PubChem (CID 102336241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).