1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C55H28BF24NO — CID 139732109

IUPAC1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1cc[n+](Oc2c3ccccc3cc3cc4ccccc4cc23)cc1
InChIInChI=1S/C32H12BF24.C23H16NO/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-6-12-24(13-7-1)25-23-21-11-5-4-10-19(21)15-20-14-17-8-2-3-9-18(17)16-22(20)23/h1-12H;1-16H/q-1;+1
InChIKeyIPKVQHYQTHDBPT-UHFFFAOYSA-N
MW1185.60 g/mol
LogP16.49
Rot. Bonds6

About 1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139732109) has the molecular formula C55H28BF24NO and a molecular weight of 1185.60 g/mol. Its IUPAC name is 1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139732109
Molecular FormulaC55H28BF24NO
Molecular Weight1185.60 g/mol
Exact Mass1185.19
IUPAC Name1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1cc[n+](Oc2c3ccccc3cc3cc4ccccc4cc23)cc1
InChIInChI=1S/C32H12BF24.C23H16NO/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-6-12-24(13-7-1)25-23-21-11-5-4-10-19(21)15-20-14-17-8-2-3-9-18(17)16-22(20)23/h1-12H;1-16H/q-1;+1
InChIKeyIPKVQHYQTHDBPT-UHFFFAOYSA-N
XLogP16.49
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.60
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139732109) is 1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1cc[n+](Oc2c3ccccc3cc3cc4ccccc4cc23)cc1.
What is the InChIKey of 1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is IPKVQHYQTHDBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C23H16NO/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-6-12-24(13-7-1)25-23-21-11-5-4-10-19(21)15-20-14-17-8-2-3-9-18(17)16-22(20)23/h1-12H;1-16H/q-1;+1.
What are the key properties of 1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1185.60 g/mol, XLogP of 16.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tetracen-5-yloxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139732109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).