2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C62H34BF24NO — CID 139740715

IUPAC2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-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.c1ccc(C[n+]2ccc3ccccc3c2Oc2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C32H12BF24.C30H22NO/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;1-2-10-22(11-3-1)21-31-19-18-23-12-4-7-15-26(23)30(31)32-29-20-24-13-5-6-14-25(24)27-16-8-9-17-28(27)29/h1-12H;1-20H,21H2/q-1;+1
InChIKeyCZSSDBSZZFHOGS-UHFFFAOYSA-N
MW1275.72 g/mol
LogP18.49
Rot. Bonds8

About 2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139740715) has the molecular formula C62H34BF24NO and a molecular weight of 1275.72 g/mol. Its IUPAC name is 2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139740715
Molecular FormulaC62H34BF24NO
Molecular Weight1275.72 g/mol
Exact Mass1275.24
IUPAC Name2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-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.c1ccc(C[n+]2ccc3ccccc3c2Oc2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C32H12BF24.C30H22NO/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;1-2-10-22(11-3-1)21-31-19-18-23-12-4-7-15-26(23)30(31)32-29-20-24-13-5-6-14-25(24)27-16-8-9-17-28(27)29/h1-12H;1-20H,21H2/q-1;+1
InChIKeyCZSSDBSZZFHOGS-UHFFFAOYSA-N
XLogP18.49
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.72
LogP ≤ 518.49
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_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(6-Methoxynaphthalen-2-yl)isoquinoline
CID 24754344
3-(6-Ethoxynaphthalen-2-yl)pyridine
CID 11557864
4-(6-Methoxy-3-methylnaphthalen-2-yl)isoquinoline
CID 25034427
3-(3-Benzyl-6-methoxynaphthalen-2-yl)pyridine
CID 25129117
4-[4-(6-Methoxynaphthalen-2-yl)benzyl]pyridine
CID 46901928
(2-Isoquinolin-7-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10546465
8-[4-[2-(2-Isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline
CID 162644445
6-Phenyl-7-(pyridin-3-ylmethoxy)isoquinoline
CID 42618161
6-Phenyl-7-(pyridin-4-ylmethoxy)isoquinoline
CID 42618162
3-[6-(Benzyloxy)-2-naphthyl]pyridine
CID 11702331
3-[6-Methoxy-3-(4-methoxybenzyl)naphthalen-2-yl]pyridine
CID 24896569
3-[3-(4-Trifluoromethoxybenzyl)naphthalen-2-yl]pyridine
CID 25129120

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139740715) is 2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-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.c1ccc(C[n+]2ccc3ccccc3c2Oc2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of 2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is CZSSDBSZZFHOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C30H22NO/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;1-2-10-22(11-3-1)21-31-19-18-23-12-4-7-15-26(23)30(31)32-29-20-24-13-5-6-14-25(24)27-16-8-9-17-28(27)29/h1-12H;1-20H,21H2/q-1;+1.
What are the key properties of 2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1275.72 g/mol, XLogP of 18.49, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139740715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).