[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane

C52H43BF6N2O2 — CID 140728310

IUPAC[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane
SMILESC/C(=C1/N=C(c2ccccc2)c2ccccc21)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(Oc1cc(F)c(F)c(F)c1)Oc1cc(F)c(F)c(F)c1
InChIInChI=1S/C52H43BF6N2O2/c1-30(48-38-15-11-12-16-39(38)49(60-48)33-13-9-8-10-14-33)50-40(31-17-21-34(22-18-31)51(2,3)4)29-45(32-19-23-35(24-20-32)52(5,6)7)61(50)53(62-36-25-41(54)46(58)42(55)26-36)63-37-27-43(56)47(59)44(57)28-37/h8-29H,1-7H3/b48-30-
InChIKeyGJKVYSAVZOLLQB-UQFZDNAUSA-N
MW852.73 g/mol
LogP13.98
Rot. Bonds9

About [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane

[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane (PubChem CID 140728310) has the molecular formula C52H43BF6N2O2 and a molecular weight of 852.73 g/mol. Its IUPAC name is [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane.

Molecular Properties

Compound Name[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane
PubChem CID140728310
Molecular FormulaC52H43BF6N2O2
Molecular Weight852.73 g/mol
Exact Mass852.33
IUPAC Name[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane
SMILESC/C(=C1/N=C(c2ccccc2)c2ccccc21)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(Oc1cc(F)c(F)c(F)c1)Oc1cc(F)c(F)c(F)c1
InChIInChI=1S/C52H43BF6N2O2/c1-30(48-38-15-11-12-16-39(38)49(60-48)33-13-9-8-10-14-33)50-40(31-17-21-34(22-18-31)51(2,3)4)29-45(32-19-23-35(24-20-32)52(5,6)7)61(50)53(62-36-25-41(54)46(58)42(55)26-36)63-37-27-43(56)47(59)44(57)28-37/h8-29H,1-7H3/b48-30-
InChIKeyGJKVYSAVZOLLQB-UQFZDNAUSA-N
XLogP13.98
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.73
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane?
The IUPAC name of [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane (CID 140728310) is [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane.
What is the SMILES notation for [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane?
The canonical SMILES for [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane is C/C(=C1/N=C(c2ccccc2)c2ccccc21)c1c(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)n1B(Oc1cc(F)c(F)c(F)c1)Oc1cc(F)c(F)c(F)c1.
What is the InChIKey of [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane?
The InChIKey is GJKVYSAVZOLLQB-UQFZDNAUSA-N. The full InChI is InChI=1S/C52H43BF6N2O2/c1-30(48-38-15-11-12-16-39(38)49(60-48)33-13-9-8-10-14-33)50-40(31-17-21-34(22-18-31)51(2,3)4)29-45(32-19-23-35(24-20-32)52(5,6)7)61(50)53(62-36-25-41(54)46(58)42(55)26-36)63-37-27-43(56)47(59)44(57)28-37/h8-29H,1-7H3/b48-30-.
What are the key properties of [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane?
[3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane has a molecular weight of 852.73 g/mol, XLogP of 13.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-tert-butylphenyl)-2-[(1Z)-1-(3-phenylisoindol-1-ylidene)ethyl]pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane is sourced from PubChem (CID 140728310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).