CID 119078691

C30BF33N6- — CID 119078691

IUPAC—
SMILESFc1c(F)c(F)c2c(c(C(F)(F)C(F)(F)C(F)(F)F)nn2[B-](n2nc(C(F)(F)C(F)(F)C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)n2nc(C(F)(F)C(F)(F)C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)c1F
InChIInChI=1S/C30BF33N6/c32-4-1-16(13(41)10(38)7(4)35)68(65-19(1)22(44,45)25(50,51)28(56,57)58)31(69-17-2(5(33)8(36)11(39)14(17)42)20(66-69)23(46,47)26(52,53)29(59,60)61)70-18-3(6(34)9(37)12(40)15(18)43)21(67-70)24(48,49)27(54,55)30(62,63)64/q-1
InChIKeyGKOHSSUUYCEDGU-UHFFFAOYSA-N
MW1082.12 g/mol
LogP12.20
Rot. Bonds9

About CID 119078691

CID 119078691 (PubChem CID 119078691) has the molecular formula C30BF33N6- and a molecular weight of 1082.12 g/mol.

Molecular Properties

Compound NameCID 119078691
PubChem CID119078691
Molecular FormulaC30BF33N6-
Molecular Weight1082.12 g/mol
Exact Mass1081.98
IUPAC Name—
SMILESFc1c(F)c(F)c2c(c(C(F)(F)C(F)(F)C(F)(F)F)nn2[B-](n2nc(C(F)(F)C(F)(F)C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)n2nc(C(F)(F)C(F)(F)C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)c1F
InChIInChI=1S/C30BF33N6/c32-4-1-16(13(41)10(38)7(4)35)68(65-19(1)22(44,45)25(50,51)28(56,57)58)31(69-17-2(5(33)8(36)11(39)14(17)42)20(66-69)23(46,47)26(52,53)29(59,60)61)70-18-3(6(34)9(37)12(40)15(18)43)21(67-70)24(48,49)27(54,55)30(62,63)64/q-1
InChIKeyGKOHSSUUYCEDGU-UHFFFAOYSA-N
XLogP12.20
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.12
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 119078691?
The IUPAC name of CID 119078691 (CID 119078691) is not available.
What is the SMILES notation for CID 119078691?
The canonical SMILES for CID 119078691 is Fc1c(F)c(F)c2c(c(C(F)(F)C(F)(F)C(F)(F)F)nn2[B-](n2nc(C(F)(F)C(F)(F)C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)n2nc(C(F)(F)C(F)(F)C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)c1F.
What is the InChIKey of CID 119078691?
The InChIKey is GKOHSSUUYCEDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30BF33N6/c32-4-1-16(13(41)10(38)7(4)35)68(65-19(1)22(44,45)25(50,51)28(56,57)58)31(69-17-2(5(33)8(36)11(39)14(17)42)20(66-69)23(46,47)26(52,53)29(59,60)61)70-18-3(6(34)9(37)12(40)15(18)43)21(67-70)24(48,49)27(54,55)30(62,63)64/q-1.
What are the key properties of CID 119078691?
CID 119078691 has a molecular weight of 1082.12 g/mol, XLogP of 12.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 119078691 is sourced from PubChem (CID 119078691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).