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

C62H61BF6N2O2 — CID 140728282

IUPAC[2-[(1Z)-1-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]ethyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane
SMILESC/C(=C1/N=C(c2ccc(C(C)(C)C)cc2)C=C1c1ccc(C(C)(C)C)cc1)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/C62H61BF6N2O2/c1-36(57-47(37-14-22-41(23-15-37)59(2,3)4)34-53(70-57)39-18-26-43(27-19-39)61(8,9)10)58-48(38-16-24-42(25-17-38)60(5,6)7)35-54(40-20-28-44(29-21-40)62(11,12)13)71(58)63(72-45-30-49(64)55(68)50(65)31-45)73-46-32-51(66)56(69)52(67)33-46/h14-35H,1-13H3/b57-36-
InChIKeyUYDCBQQNJNYBRA-HPBMAANVSA-N
MW990.98 g/mol
LogP17.16
Rot. Bonds10

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

[2-[(1Z)-1-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]ethyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane (PubChem CID 140728282) has the molecular formula C62H61BF6N2O2 and a molecular weight of 990.98 g/mol. Its IUPAC name is [2-[(1Z)-1-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]ethyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane.

Molecular Properties

Compound Name[2-[(1Z)-1-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]ethyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane
PubChem CID140728282
Molecular FormulaC62H61BF6N2O2
Molecular Weight990.98 g/mol
Exact Mass990.47
IUPAC Name[2-[(1Z)-1-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]ethyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane
SMILESC/C(=C1/N=C(c2ccc(C(C)(C)C)cc2)C=C1c1ccc(C(C)(C)C)cc1)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/C62H61BF6N2O2/c1-36(57-47(37-14-22-41(23-15-37)59(2,3)4)34-53(70-57)39-18-26-43(27-19-39)61(8,9)10)58-48(38-16-24-42(25-17-38)60(5,6)7)35-54(40-20-28-44(29-21-40)62(11,12)13)71(58)63(72-45-30-49(64)55(68)50(65)31-45)73-46-32-51(66)56(69)52(67)33-46/h14-35H,1-13H3/b57-36-
InChIKeyUYDCBQQNJNYBRA-HPBMAANVSA-N
XLogP17.16
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.98
LogP ≤ 517.16
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 [2-[(1Z)-1-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]ethyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane?
The IUPAC name of [2-[(1Z)-1-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]ethyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane (CID 140728282) is [2-[(1Z)-1-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]ethyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane.
What is the SMILES notation for [2-[(1Z)-1-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]ethyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane?
The canonical SMILES for [2-[(1Z)-1-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]ethyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane is C/C(=C1/N=C(c2ccc(C(C)(C)C)cc2)C=C1c1ccc(C(C)(C)C)cc1)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 [2-[(1Z)-1-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]ethyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane?
The InChIKey is UYDCBQQNJNYBRA-HPBMAANVSA-N. The full InChI is InChI=1S/C62H61BF6N2O2/c1-36(57-47(37-14-22-41(23-15-37)59(2,3)4)34-53(70-57)39-18-26-43(27-19-39)61(8,9)10)58-48(38-16-24-42(25-17-38)60(5,6)7)35-54(40-20-28-44(29-21-40)62(11,12)13)71(58)63(72-45-30-49(64)55(68)50(65)31-45)73-46-32-51(66)56(69)52(67)33-46/h14-35H,1-13H3/b57-36-.
What are the key properties of [2-[(1Z)-1-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]ethyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane?
[2-[(1Z)-1-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]ethyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane has a molecular weight of 990.98 g/mol, XLogP of 17.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1Z)-1-[3,5-bis(4-tert-butylphenyl)pyrrol-2-ylidene]ethyl]-3,5-bis(4-tert-butylphenyl)pyrrol-1-yl]-bis(3,4,5-trifluorophenoxy)borane is sourced from PubChem (CID 140728282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).